0s autopkgtest [19:30:24]: starting date and time: 2024-11-14 19:30:24+0000 0s autopkgtest [19:30:24]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [19:30:24]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.iovwxfoa/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:numpy --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:1.26.4+ds-11ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-ppc64el-30.secgroup --name adt-plucky-ppc64el-pycifrw-20241114-193024-juju-7f2275-prod-proposed-migration-environment-20-d72c016b-ec25-4b16-9de6-656e2b5abc8a --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/ 70s autopkgtest [19:31:34]: testbed dpkg architecture: ppc64el 70s autopkgtest [19:31:34]: testbed apt version: 2.9.8 70s autopkgtest [19:31:34]: @@@@@@@@@@@@@@@@@@@@ test bed setup 71s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 72s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.3 kB] 72s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [104 kB] 72s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [937 kB] 72s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 72s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el Packages [114 kB] 72s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el Packages [697 kB] 72s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse ppc64el Packages [8632 B] 72s Fetched 1957 kB in 1s (1854 kB/s) 72s Reading package lists... 75s Reading package lists... 75s Building dependency tree... 75s Reading state information... 76s Calculating upgrade... 76s The following packages will be upgraded: 76s bpfcc-tools bpftrace libbpfcc libcap-ng0 libgnutls30t64 libjson-glib-1.0-0 76s libjson-glib-1.0-common libnewt0.52 libutempter0 pastebinit python3-bpfcc 76s python3-newt python3-systemd whiptail 76s 14 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 76s Need to get 4678 kB of archives. 76s After this operation, 423 kB of additional disk space will be used. 76s Get:1 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcap-ng0 ppc64el 0.8.5-3build1 [16.3 kB] 76s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgnutls30t64 ppc64el 3.8.8-2ubuntu1 [1072 kB] 76s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-newt ppc64el 0.52.24-2ubuntu4 [21.8 kB] 76s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el libnewt0.52 ppc64el 0.52.24-2ubuntu4 [62.1 kB] 76s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el whiptail ppc64el 0.52.24-2ubuntu4 [19.5 kB] 76s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el libbpfcc ppc64el 0.30.0+ds-1ubuntu5 [696 kB] 76s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-bpfcc all 0.30.0+ds-1ubuntu5 [40.4 kB] 76s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpfcc-tools all 0.30.0+ds-1ubuntu5 [697 kB] 76s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpftrace ppc64el 0.21.2-2ubuntu2 [1898 kB] 77s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-glib-1.0-common all 1.10.0+ds-3 [5586 B] 77s Get:11 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-glib-1.0-0 ppc64el 1.10.0+ds-3 [76.0 kB] 77s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el libutempter0 ppc64el 1.2.1-4 [9850 B] 77s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el pastebinit all 1.7.1-1 [14.9 kB] 77s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-systemd ppc64el 235-1build5 [48.7 kB] 77s Fetched 4678 kB in 1s (5642 kB/s) 77s (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.) 77s Preparing to unpack .../libcap-ng0_0.8.5-3build1_ppc64el.deb ... 77s Unpacking libcap-ng0:ppc64el (0.8.5-3build1) over (0.8.5-1) ... 77s Setting up libcap-ng0:ppc64el (0.8.5-3build1) ... 77s (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.) 77s Preparing to unpack .../libgnutls30t64_3.8.8-2ubuntu1_ppc64el.deb ... 77s Unpacking libgnutls30t64:ppc64el (3.8.8-2ubuntu1) over (3.8.6-2ubuntu1) ... 77s Setting up libgnutls30t64:ppc64el (3.8.8-2ubuntu1) ... 77s (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.) 77s Preparing to unpack .../00-python3-newt_0.52.24-2ubuntu4_ppc64el.deb ... 78s Unpacking python3-newt:ppc64el (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 78s Preparing to unpack .../01-libnewt0.52_0.52.24-2ubuntu4_ppc64el.deb ... 78s Unpacking libnewt0.52:ppc64el (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 78s Preparing to unpack .../02-whiptail_0.52.24-2ubuntu4_ppc64el.deb ... 78s Unpacking whiptail (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 78s Preparing to unpack .../03-libbpfcc_0.30.0+ds-1ubuntu5_ppc64el.deb ... 78s Unpacking libbpfcc:ppc64el (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 78s Preparing to unpack .../04-python3-bpfcc_0.30.0+ds-1ubuntu5_all.deb ... 78s Unpacking python3-bpfcc (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 78s Preparing to unpack .../05-bpfcc-tools_0.30.0+ds-1ubuntu5_all.deb ... 78s Unpacking bpfcc-tools (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 78s Preparing to unpack .../06-bpftrace_0.21.2-2ubuntu2_ppc64el.deb ... 78s Unpacking bpftrace (0.21.2-2ubuntu2) over (0.21.2-2) ... 78s Preparing to unpack .../07-libjson-glib-1.0-common_1.10.0+ds-3_all.deb ... 78s Unpacking libjson-glib-1.0-common (1.10.0+ds-3) over (1.10.0+ds-2) ... 78s Preparing to unpack .../08-libjson-glib-1.0-0_1.10.0+ds-3_ppc64el.deb ... 78s Unpacking libjson-glib-1.0-0:ppc64el (1.10.0+ds-3) over (1.10.0+ds-2) ... 78s Preparing to unpack .../09-libutempter0_1.2.1-4_ppc64el.deb ... 78s Unpacking libutempter0:ppc64el (1.2.1-4) over (1.2.1-3build1) ... 78s Preparing to unpack .../10-pastebinit_1.7.1-1_all.deb ... 78s Unpacking pastebinit (1.7.1-1) over (1.7.0-1) ... 78s Preparing to unpack .../11-python3-systemd_235-1build5_ppc64el.deb ... 78s Unpacking python3-systemd (235-1build5) over (235-1build4) ... 78s Setting up libnewt0.52:ppc64el (0.52.24-2ubuntu4) ... 78s Setting up pastebinit (1.7.1-1) ... 78s Setting up python3-newt:ppc64el (0.52.24-2ubuntu4) ... 78s Setting up libutempter0:ppc64el (1.2.1-4) ... 78s Setting up whiptail (0.52.24-2ubuntu4) ... 78s Setting up libjson-glib-1.0-common (1.10.0+ds-3) ... 78s Setting up libbpfcc:ppc64el (0.30.0+ds-1ubuntu5) ... 78s Setting up python3-bpfcc (0.30.0+ds-1ubuntu5) ... 79s Setting up python3-systemd (235-1build5) ... 79s Setting up bpftrace (0.21.2-2ubuntu2) ... 79s Setting up libjson-glib-1.0-0:ppc64el (1.10.0+ds-3) ... 79s Setting up bpfcc-tools (0.30.0+ds-1ubuntu5) ... 79s Processing triggers for man-db (2.12.1-3) ... 81s Processing triggers for libc-bin (2.40-1ubuntu3) ... 81s Reading package lists... 81s Building dependency tree... 81s Reading state information... 82s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 82s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 82s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 82s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 82s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 83s Reading package lists... 83s Reading package lists... 84s Building dependency tree... 84s Reading state information... 84s Calculating upgrade... 84s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 84s Reading package lists... 84s Building dependency tree... 84s Reading state information... 84s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 87s autopkgtest [19:31:51]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 13:49:23 UTC 2024 87s autopkgtest [19:31:51]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 89s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 89s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 89s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 90s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 90s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 90s gpgv: issuer "merkys@debian.org" 90s gpgv: Can't check signature: No public key 90s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 90s autopkgtest [19:31:54]: testing package pycifrw version 4.4.6-3 90s autopkgtest [19:31:54]: build not needed 91s autopkgtest [19:31:55]: test command1: preparing testbed 99s Reading package lists... 99s Building dependency tree... 99s Reading state information... 99s Starting pkgProblemResolver with broken count: 0 99s Starting 2 pkgProblemResolver with broken count: 0 99s Done 100s The following additional packages will be installed: 100s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 100s Suggested packages: 100s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 100s The following NEW packages will be installed: 100s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 100s python3-ply python3-pycifrw 100s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 100s Need to get 8918 kB/8919 kB of archives. 100s After this operation, 48.7 MB of additional disk space will be used. 100s Get:1 /tmp/autopkgtest.3DeoeK/1-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [716 B] 100s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el libblas3 ppc64el 3.12.0-3build2 [222 kB] 100s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgfortran5 ppc64el 14.2.0-8ubuntu1 [571 kB] 100s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblapack3 ppc64el 3.12.0-3build2 [2806 kB] 100s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3-numpy ppc64el 1:1.26.4+ds-11ubuntu1 [5148 kB] 100s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-ply all 3.11-7 [45.4 kB] 101s Get:7 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-pycifrw ppc64el 4.4.6-3 [125 kB] 101s Fetched 8918 kB in 1s (10.1 MB/s) 101s Selecting previously unselected package libblas3:ppc64el. 101s (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 ... 73773 files and directories currently installed.) 101s Preparing to unpack .../0-libblas3_3.12.0-3build2_ppc64el.deb ... 101s Unpacking libblas3:ppc64el (3.12.0-3build2) ... 101s Selecting previously unselected package libgfortran5:ppc64el. 101s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_ppc64el.deb ... 101s Unpacking libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 101s Selecting previously unselected package liblapack3:ppc64el. 101s Preparing to unpack .../2-liblapack3_3.12.0-3build2_ppc64el.deb ... 101s Unpacking liblapack3:ppc64el (3.12.0-3build2) ... 101s Selecting previously unselected package python3-numpy. 101s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11ubuntu1_ppc64el.deb ... 101s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 101s Selecting previously unselected package python3-ply. 101s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 101s Unpacking python3-ply (3.11-7) ... 101s Selecting previously unselected package python3-pycifrw. 101s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_ppc64el.deb ... 101s Unpacking python3-pycifrw (4.4.6-3) ... 101s Selecting previously unselected package autopkgtest-satdep. 101s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 101s Unpacking autopkgtest-satdep (0) ... 101s Setting up python3-ply (3.11-7) ... 102s Setting up libblas3:ppc64el (3.12.0-3build2) ... 102s 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 102s Setting up libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 102s Setting up liblapack3:ppc64el (3.12.0-3build2) ... 102s 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 102s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 104s Setting up python3-pycifrw (4.4.6-3) ... 104s Setting up autopkgtest-satdep (0) ... 104s Processing triggers for man-db (2.12.1-3) ... 104s Processing triggers for libc-bin (2.40-1ubuntu3) ... 107s (Reading database ... 74737 files and directories currently installed.) 107s Removing autopkgtest-satdep (0) ... 108s autopkgtest [19:32:12]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 108s autopkgtest [19:32:12]: test command1: [----------------------- 108s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 108s if method() is not None: 108s ResourceWarning: Enable tracemalloc to get the object allocation traceback 118s .......................No folding in input string... 118s Converted 118s 12345 118s 678910 118s 118s to abc>\ 118s abc> 118s abc>12345 118s abc>678910 118s abc> 118s abc> 118s Found line folded string for prefixing... 118s Found prefix CIF> 118s "\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" 118s Found prefix abc> 118s Removed indent: '12345\n678910\n\n' 118s No folding in input string... 118s Found prefix cif>< 118s Before indenting: '12345\n678910\n\n' 118s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 118s After unindent: '12345\n678910\n\n' 118s numpy data: array(1) 118s 118s loop_ 118s _item_name_1 118s _item_name#2 118s _item_%$#3 118s _address 118s _address2 118s 1 'hello' 15.462 '1 high street' 'Ecuador' 118s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 118s 3 'a space' 10804 '3 high street' 'Colombia' 118s 4 '# 4' 0.0001 '4 high st' 'Mehico' 118s _non_loop_item 'Non loop string item' 118s _number_item 15.65 118s _planet 'Saturn' 118s _satellite 'Titan' 118s _rings 'True' 118s Before: 118s 118s 118s loop_ 118s _item_name_1 118s _item_name#2 118s _item_%$#3 118s 1 'hello' 15.462 118s 2 'good_bye' -99.34 118s 3 'a space' 10804 118s 4 '# 4' 0.0001 118s _non_loop_item 'Non loop string item' 118s _number_item 15.65 118s _planet 'Saturn' 118s _satellite 'Titan' 118s _rings 'True' 118s After: 118s 118s 118s loop_ 118s _item_name_1 118s _item_%$#3 118s 1 15.462 118s 2 -99.34 118s 3 10804 118s 4 0.0001 118s _non_loop_item 'Non loop string item' 118s _number_item 15.65 118s _planet 'Saturn' 118s _satellite 'Titan' 118s _rings 'True' 118s cf.standard is None 118s ['testa', 'testb', 'testc', 'testd'] 118s Writing testa, 118s Writing testb, 118s Writing testc, 118s Writing testd, 118s All blocks output. 118s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 118s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s Not matched: [] 118s Validating block global, scope Datablock 118s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 118s Validating block ii, scope Datablock 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s cif_core.dic2.3.1 is a DDL1 dictionary 118s WARNING: ValidCifFile will be removed in the next release. 118s DDL_DIC3.11.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s ['_units.code'] 118s COM_VAL1.4.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s [] 118s Loopable cats:[] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{} 118s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 118s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 118s Doing full dictionary initialisation 118s Target id: _dictionary_valid.application 118s Target id: _import.get 118s Found explicit loop category alias: i for import 118s DDL_DIC3.11.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s ['_units.code'] 118s COM_VAL1.4.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s [] 118s Loopable cats:[] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{} 118s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 118s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 118s Doing full dictionary initialisation 118s Target id: _dictionary_valid.application 118s Target id: _import.get 118s Found explicit loop category alias: i for import 118s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 118s DDL_DIC3.11.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s ['_units.code'] 118s COM_VAL1.4.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s [] 118s Loopable cats:[] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{} 118s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 118s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 118s Doing full dictionary initialisation 118s Target id: _dictionary_valid.application 118s Target id: _import.get 118s Found explicit loop category alias: i for import 118s DDL_DIC3.11.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s ['_units.code'] 118s COM_VAL1.4.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s [] 118s Loopable cats:[] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{} 121s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries... 121s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 121s Doing full dictionary initialisation 121s Target id: _dictionary_valid.application 121s Target id: _import.get 121s Found explicit loop category alias: i for import 121s DDL_DIC3.11.05 is a DDLm dictionary 121s Import mode All applied to following frames 121s ['_units.code'] 121s COM_VAL1.4.05 is a DDLm dictionary 121s Import mode All applied to following frames 121s [] 121s Loopable cats:[] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{} 121s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 121s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 121s Doing full dictionary initialisation 121s Target id: _dictionary_valid.application 121s Target id: _import.get 121s Found explicit loop category alias: i for import 121s DDL_DIC3.11.05 is a DDLm dictionary 121s Import mode All applied to following frames 121s ['_units.code'] 121s COM_VAL1.4.05 is a DDLm dictionary 121s Import mode All applied to following frames 121s [] 121s Loopable cats:[] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{} 121s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 121s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 121s Doing full dictionary initialisation 121s Target id: _dictionary_valid.application 121s Target id: _import.get 121s Found explicit loop category alias: i for import 121s CIF_CORE3.0.06 is a DDLm dictionary 121s Import mode All applied to following frames 122s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 122s COM_VAL1.4.05 is a DDLm dictionary 122s Import mode All applied to following frames 122s [] 122s Loopable cats:[] 122s Expansion list:{} 122s Expansion cat/obj values: {} 122s Keys for categories{} 122s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 122s TEMPL_ATTR1.4.08 is a DDLm dictionary 122s Import mode All applied to following frames 122s [] 122s Loopable cats:[] 122s Expansion list:{} 122s Expansion cat/obj values: {} 122s Keys for categories{} 122s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 122s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 122s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 122s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 123s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 123s CIF_CORE3.0.06 is a DDLm dictionary 123s Import mode contents applied to following frames 123s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 123s Importing following frames in mode contents 124s [('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', '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'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', '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'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', '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.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'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'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_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'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'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'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', '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_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', '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'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}])] 124s COM_VAL1.4.05 is a DDLm dictionary 124s Import mode contents applied to following frames 124s [] 124s Importing following frames in mode contents 124s [] 124s Loopable cats:[] 124s Expansion list:{} 124s Expansion cat/obj values: {} 124s Keys for categories{} 124s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 124s TEMPL_ATTR1.4.08 is a DDLm dictionary 124s Import mode contents applied to following frames 124s [] 124s Importing following frames in mode contents 124s [] 124s Loopable cats:[] 124s Expansion list:{} 124s Expansion cat/obj values: {} 124s Keys for categories{} 124s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 124s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 124s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 124s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 127s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]}. 127s CIF_CORE3.0.06 is a DDLm dictionary 127s Import mode All applied to following frames 127s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 127s COM_VAL1.4.05 is a DDLm dictionary 127s Import mode All applied to following frames 127s [] 127s Loopable cats:[] 127s Expansion list:{} 127s Expansion cat/obj values: {} 127s Keys for categories{} 127s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 127s TEMPL_ATTR1.4.08 is a DDLm dictionary 127s Import mode All applied to following frames 127s [] 127s Loopable cats:[] 127s Expansion list:{} 127s Expansion cat/obj values: {} 127s Keys for categories{} 127s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 127s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 127s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 128s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 128s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 128s CIF_CORE3.0.06 is a DDLm dictionary 128s Import mode contents applied to following frames 128s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 128s Importing following frames in mode contents 129s [('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', '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'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', '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'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', '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.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'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'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_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'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'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'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', '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_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', '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'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}])] 129s COM_VAL1.4.05 is a DDLm dictionary 129s Import mode contents applied to following frames 129s [] 129s Importing following frames in mode contents 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 129s TEMPL_ATTR1.4.08 is a DDLm dictionary 129s Import mode contents applied to following frames 129s [] 129s Importing following frames in mode contents 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 129s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 129s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 129s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 131s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 131s CIF_MER2.4 is a DDLm dictionary 131s Import mode Full applied to following frames 131s ['pd_group'] 131s Importing following frames in mode Full 131s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 131s CIF_CORE3.0.06 is a DDLm dictionary 131s Import mode Full applied to following frames 131s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 131s Importing following frames in mode Full 133s [('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_reflns.limit_l_min', []), ('_diffrn_orient_matrix.ub_33', []), ('_diffrn_standard_refln.index_k', []), ('_geom_angle.site_symmetry_1', []), ('_atom_site.cartn_y', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_type.electron_count', []), ('_atom_sites_cartn_transform.mat_33', []), ('_reflns.limit_k_min', []), ('_diffrn_orient_refln.angle_chi', []), ('_diffrn_standard_refln.index_h', []), ('_diffrn_refln.index_k', []), ('_atom_site_aniso.b_12_su', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_geom_torsion.atom_site_label_1', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_site_aniso.u_33', []), ('_atom_site_aniso.b_11_su', []), ('_diffrn_refln.counts_net', []), ('_cell.angle_gamma', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_site_aniso.b_33_su', []), ('_atom_sites_fract_transform.mat_21', []), ('_display_colour.green', []), ('_cell.angle_alpha_su', []), ('_diffrn_refln.angle_kappa', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_reflns_transf_matrix.13', []), ('_space_group.name_schoenflies', []), ('_atom_site.fract_x', []), ('_atom_site_aniso.b_22', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_sites_cartn_transform.vec_3', []), ('_cell_measurement_refln.index_l', []), ('_atom_site_aniso.u_23', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_sites_fract_transform.mat_22', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_site.cartn_y_su', []), ('_diffrn_reflns_transf_matrix.22', []), ('_reflns.limit_k_max', []), ('_cell.length_c_su', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site_aniso.u_12_su', []), ('_atom_type.display_colour', []), ('_atom_sites_fract_transform.vec_2', []), ('_cell_measurement_refln.index_h', []), ('_geom_hbond.atom_site_label_h', []), ('_geom_angle.site_symmetry_3', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_sites_cartn_transform.mat_11', []), ('_cell.length_a', []), ('_geom_bond.site_symmetry_2', []), ('_atom_sites_cartn_transform.mat_22', []), ('_reflns.limit_h_min', []), ('_atom_site.cartn_z', []), ('_atom_site_aniso.u_13_su', []), ('_cell.length_a_su', []), ('_geom_contact.atom_site_label_1', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_exptl_crystal_face.index_k', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_site.label_component_5', []), ('_geom_angle.site_symmetry_2', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_refln.angle_psi', []), ('_diffrn_reflns_transf_matrix.32', []), ('_cell_measurement_refln.index_k', []), ('_atom_site.fract_x_su', []), ('_cell.angle_beta_su', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_site_aniso.u_33_su', []), ('_geom_bond.site_symmetry_1', []), ('_atom_sites_cartn_transform.mat_23', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_site.label_component_2', []), ('_geom_hbond.atom_site_label_a', []), ('_reflns.limit_l_min', []), ('_cell.angle_alpha', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_site.cartn_z_su', []), ('_diffrn_refln.counts_bg_2', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_sites_cartn_transform.vec_2', []), ('_diffrn_orient_refln.index_h', []), ('_atom_sites_fract_transform.mat_32', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_site.label_component_4', []), ('_display_colour.hue', []), ('_diffrn_standard_refln.index_l', []), ('_atom_type.element_symbol', []), ('_atom_site.label_component_3', []), ('_diffrn_orient_refln.angle_theta', []), ('_geom_hbond.site_symmetry_a', []), ('_cell.length_c', []), ('_atom_type.atomic_number', []), ('_diffrn_refln.index_h', []), ('_diffrn_refln.angle_chi', []), ('_diffrn_orient_refln.index_k', []), ('_atom_sites_fract_transform.mat_12', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_sites_fract_transform.mat_31', []), ('_cell.angle_gamma_su', []), ('_atom_site.fract_z_su', []), ('_atom_site_aniso.u_13', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_site_aniso.b_33', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_reflns.limit_k_min', []), ('_model_site.display_colour', []), ('_geom_contact.atom_site_label_2', []), ('_atom_site_aniso.u_23_su', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_refln.angle_omega', []), ('_atom_site.label', []), ('_atom_site_aniso.b_23', []), ('_geom_torsion.atom_site_label_4', []), ('_cell.length_b', []), ('_atom_site.fract_y', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_refln.angle_theta', []), ('_atom_sites_cartn_transform.mat_13', []), ('_refln.index_h', []), ('_atom_site_aniso.u_12', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_site_aniso.b_13', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_type_scat.cromer_mann_a2', []), ('_reflns.limit_l_max', []), ('_atom_site_aniso.b_13_su', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_sites_fract_transform.mat_33', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_orient_refln.index_l', []), ('_model_site.symop', []), ('_geom_contact.site_symmetry_1', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site.label_component_0', []), ('_cell.angle_beta', []), ('_atom_site_aniso.u_22_su', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_sites_fract_transform.mat_11', []), ('_space_group.name_h-m_ref', []), ('_geom_bond.atom_site_label_1', []), ('_exptl_crystal_face.index_h', []), ('_geom_torsion.site_symmetry_1', []), ('_diffrn_orient_matrix.ub_22', []), ('_diffrn_orient_matrix.ub_11', []), ('_reflns.limit_h_max', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_sites_fract_transform.mat_23', []), ('_exptl_crystal_appearance.hue', []), ('_geom_bond.atom_site_label_2', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_site.cartn_x', []), ('_geom_hbond.site_symmetry_h', []), ('_diffrn_refln.counts_peak', []), ('_atom_type.radius_bond', []), ('_geom_angle.atom_site_label_1', []), ('_atom_sites_cartn_transform.mat_12', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_orient_refln.angle_kappa', []), ('_cell.length_b_su', []), ('_diffrn_source.target', []), ('_atom_site_aniso.b_12', []), ('_atom_sites_fract_transform.mat_13', []), ('_diffrn_refln.counts_total', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_orient_refln.angle_phi', []), ('_display_colour.blue', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.b_23_su', []), ('_atom_site_aniso.u_22', []), ('_exptl_crystal_face.index_l', []), ('_atom_site.label_component_6', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_type.atomic_mass', []), ('_atom_site.fract_y_su', []), ('_atom_site_aniso.b_22_su', []), ('_atom_site.label_component_1', []), ('_atom_site.cartn_x_su', []), ('_atom_sites_fract_transform.vec_1', []), ('_diffrn_refln.index_l', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_site.fract_z', []), ('_refln.index_l', []), ('_display_colour.red', []), ('_atom_site_aniso.u_11', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_type_scat.dispersion_real_cu', []), ('_refln.index_k', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_sites_fract_transform.vec_3', []), ('_atom_site_aniso.b_11', [])]. 133s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 133s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 133s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 133s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 133s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 133s Loopable cats:['pd_block_diffractogram', 'refln', 'pd_calc'] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']]} 134s CIF_CORE3.0.06 is a DDLm dictionary 134s Import mode All applied to following frames 134s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 134s COM_VAL1.4.05 is a DDLm dictionary 134s Import mode All applied to following frames 134s [] 134s Loopable cats:[] 134s Expansion list:{} 134s Expansion cat/obj values: {} 134s Keys for categories{} 134s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 134s TEMPL_ATTR1.4.08 is a DDLm dictionary 134s Import mode All applied to following frames 134s [] 134s Loopable cats:[] 134s Expansion list:{} 134s Expansion cat/obj values: {} 134s Keys for categories{} 134s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 134s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 134s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 136s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 136s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 136s CIF_CORE3.0.06 is a DDLm dictionary 136s Import mode contents applied to following frames 136s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 136s Importing following frames in mode contents 137s [('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', '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'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', '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'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', '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.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'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'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_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'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'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'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', '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_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', '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'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}])] 137s COM_VAL1.4.05 is a DDLm dictionary 137s Import mode contents applied to following frames 137s [] 137s Importing following frames in mode contents 137s [] 137s Loopable cats:[] 137s Expansion list:{} 137s Expansion cat/obj values: {} 137s Keys for categories{} 137s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 137s TEMPL_ATTR1.4.08 is a DDLm dictionary 137s Import mode contents applied to following frames 137s [] 137s Importing following frames in mode contents 137s [] 137s Loopable cats:[] 137s Expansion list:{} 137s Expansion cat/obj values: {} 137s Keys for categories{} 137s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 137s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 137s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 137s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 137s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 137s if method() is not None: 137s ResourceWarning: Enable tracemalloc to get the object allocation traceback 139s ......... 139s Writing Test, 139s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 139s The comma is ok if, the quotes 139s are ok 139s Writing Test, 139s All blocks output. 139s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 139s ['Real', 'Real', 'Real'] 139s ['Real', ['Integer', 'Real'], 'Real'] 139s CIF_CORE3.0.06 is a DDLm dictionary 139s Import mode All applied to following frames 139s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 139s COM_VAL1.4.05 is a DDLm dictionary 139s Import mode All applied to following frames 139s [] 139s Loopable cats:[] 139s Expansion list:{} 139s Expansion cat/obj values: {} 139s Keys for categories{} 139s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 139s TEMPL_ATTR1.4.08 is a DDLm dictionary 139s Import mode All applied to following frames 139s [] 139s Loopable cats:[] 139s Expansion list:{} 139s Expansion cat/obj values: {} 139s Keys for categories{} 139s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 139s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 140s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 140s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 140s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 140s Doing full dictionary initialisation 140s Target id: _refln.f_squared_calc 140s Target id: _space_group.crystal_system 140s Target id: geom_angle 140s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 140s dmin = ciffile['_geom.bond_distance_min'] 140s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for i in __loop_range1: 140s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 140s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for j in __loop_range2: 140s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 140s continue 140s 140s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 140s 140s d1 = numpy.linalg.norm( v1) 140s 140s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 140s continue 140s 140s 140s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 140s 140s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range3 = range(len(ciffile[__pycitems[0]])) 140s __loop_range3 = [a for a in __loop_range3 if a > j] 140s for k in __loop_range3: 140s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 140s continue 140s 140s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 140s 140s d2 = numpy.linalg.norm( v2) 140s 140s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 140s continue 140s 140s 140s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 140s 140s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 140s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 140s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 140s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 140s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 140s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 140s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 140s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 140s 140s 140s 140s 140s 140s 140s 140s 140s Target id: _model_site.radius_contact 140s Found explicit loop category alias: m for model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s Target id: _cell.convert_uiso_to_uij 140s Found explicit loop category alias: c for cell 140s Target id: _atom_sites_cartn_transform.mat_33 140s Target id: _display_colour.rgb 140s Found explicit loop category alias: c for display_colour 140s Target id: _cell.vector_c 140s Target id: _cell.atomic_mass 140s Target id: _refln.form_factor_table 140s Found explicit loop category alias: r for refln 140s Target id: _cell.reciprocal_metric_tensor 140s Found explicit loop category alias: c for cell 140s Target id: _cell.vector_b 140s Target id: _atom_sites_fract_transform.matrix 140s Found explicit loop category alias: a for atom_sites_fract_transform 140s Target id: _refln.d_spacing 140s Target id: _model_site.radius_bond 140s Found explicit loop category alias: m for model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s Target id: _space_group_symop.seitz_matrix 140s Target id: _atom_type_scat.cromer_mann_coeffs 140s Found explicit loop category alias: t for atom_type_scat 140s Target id: _cell.reciprocal_angle_beta 140s Found explicit loop category alias: c for cell 140s Target id: _geom_hbond.angle_dha 140s Found explicit loop category alias: a for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _space_group.multiplicity 140s Target id: _atom_type_scat.hi_ang_fox_coeffs 140s Found explicit loop category alias: t for atom_type_scat 140s Target id: atom_type 140s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 140s typelist = list() 140s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_atom_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 140s if type not in typelist: 140s typelist = drel_runtime.aug_append(typelist,type) 140s 140s 140s 140s for type in copy(typelist): 140s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 140s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 140s 140s 140s 140s Target id: _refln.f_meas_su 140s Target id: _exptl_crystal.f_000 140s Target id: _cell.reciprocal_length_c 140s Target id: _cell.reciprocal_length_a 140s Target id: _atom_site.tensor_beta 140s Found explicit loop category alias: a for atom_site 140s Target id: _atom_sites_cartn_transform.mat_11 140s Target id: _atom_sites_cartn_transform.mat_22 140s Target id: _refln.phase_calc 140s Target id: _refine_ls.r_factor_all 140s Target id: _atom_site_aniso.type_symbol 140s Target id: _geom_hbond.distance_dh 140s Found explicit loop category alias: g for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _atom_type_scat.dispersion 140s Found explicit loop category alias: s for atom_type_scat 140s Target id: _space_group_symop.rt 140s Target id: _exptl_crystal.density_diffrn 140s Target id: _geom_angle.value 140s Found explicit loop category alias: a for geom_angle 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _cell.reciprocal_vector_a 140s Found explicit loop category alias: c for cell 140s Target id: _atom_sites_cartn_transform.mat_23 140s Target id: _cell_measurement_refln.hkl 140s Found explicit loop category alias: c for cell_measurement_refln 140s Target id: _cell.vector_a 140s Target id: _refln.sin_theta_over_lambda 140s Found explicit loop category alias: r for refln 140s Target id: _refln.f_meas 140s Target id: _atom_site.site_symmetry_multiplicity 140s Found explicit loop category alias: a for atom_site 140s Target id: _cell.reciprocal_vector_c 140s Found explicit loop category alias: c for cell 140s Target id: geom_torsion 140s Syntax error at position 1410, line 2604 token =, value = 140s Surrounding text: .atom_site_label_1 = m1.label 140s .atom_site_label_2 *= m2.label 140s .atom_site_label_3 = m3.label 140s 140s Syntax error in method for geom_torsion; leaving as is 140s ("", 'SyntaxError()') 140s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 140s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 140s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 140s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 140s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 140s tok = call_errorfunc(self.errorfunc, errtoken, self) 140s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 140s r = errorfunc(token) 140s ^^^^^^^^^^^^^^^^ 140s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 140s raise SyntaxError 140s None 140s Target id: _cell.orthogonal_matrix 140s Found explicit loop category alias: c for cell 140s Target id: _geom_hbond.distance_ha 140s Found explicit loop category alias: g for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _refln.a_meas 140s Target id: _atom_site_aniso.matrix_u 140s Found explicit loop category alias: a for atom_site_aniso 140s Target id: _refine_diff.density_min 140s Target id: _geom_bond.distance 140s Found explicit loop category alias: b for geom_bond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _cell.metric_tensor 140s Found explicit loop category alias: c for cell 140s Target id: _geom_contact.distance 140s Found explicit loop category alias: c for geom_contact 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: model_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_type 140s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 140s atomlist = list() 140s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_atom_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 140s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 140s 140s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 140s 140s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 140s 140s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 140s 140s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 140s 140s 140s molelist = list() 140s dmin = ciffile['_geom.bond_distance_min'] 140s m = 0 140s n = 0 140s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 140s if m1!=0: 140s continue 140s 140s m = drel_runtime.aug_add(m,1) 140s 140s n = drel_runtime.aug_add(n,1) 140s 140s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 140s 140s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 140s 140s while True: 140s connect = "no" 140s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 140s if m2!=m: 140s continue 140s 140s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 140s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 140s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_space_group_symop.id'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for ns in __loop_range2: 140s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 140s bxyz,tran = Closest( axyz,a2,ciffile) 140s 140s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 140s 140s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 140s 140s if d>dmin and d %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 140s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 140s 140s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for __pi2 in __loop_range2: 140s if ciffile["_model_site.symop"][__pi2]!='1_555': 140s continue 140s 140s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 140s 140s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 140s 140s label = ciffile["_model_site.label"][__pi2] 140s 140s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_space_group_symop.id'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range3 = range(len(ciffile[__pycitems[0]])) 140s for ns in __loop_range3: 140s 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]) 140s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 140s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 140s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 140s tran = list( StarList([i,j,k])) 140s bxyz = drel_runtime.drel_add(axyz,tran) 140s 140s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 140s 140s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 140s 140s if dradc: 140s continue 140s 140s 140s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 140s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 140s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 140s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 140s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s 140s Target id: _reflns.limit_max 140s Found explicit loop category alias: t for reflns 140s Target id: _diffrn_orient_matrix.ubij 140s Found explicit loop category alias: o for diffrn_orient_matrix 140s Target id: _atom_type_scat.dispersion_imag 140s Found explicit loop category alias: q for atom_type_scat 140s Target id: _cell.volume 140s Found explicit loop category alias: c for cell 140s Target id: _diffrn_reflns.limit_min 140s Found explicit loop category alias: t for diffrn_reflns 140s Target id: _atom_sites_cartn_transform.mat_12 140s Target id: _space_group_symop.id 140s Target id: _atom_sites_cartn_transform.vector 140s Target id: _exptl_crystal.colour 140s Target id: _refln.intensity_calc 140s Target id: _cell.reciprocal_vector_b 140s Found explicit loop category alias: c for cell 140s Target id: _space_group_symop.r 140s Target id: _geom_hbond.distance_da 140s Found explicit loop category alias: g for geom_hbond 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Found category used as item tag: subscribing 140s Set sub_subject to atom_site 140s Target id: _refln.f_calc 140s Target id: geom_bond 140s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 140s dmin = ciffile['_geom.bond_distance_min'] 140s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range1 = range(len(ciffile[__pycitems[0]])) 140s for i in __loop_range1: 140s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 140s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 140s print('names in cat = %s' % repr(__pyallitems)) 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('names in cat -> %s' % repr(__pycitems)) 140s if len(__pycitems)==0: 140s __pydummy = ciffile['_model_site.label'] 140s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 140s print('After category creation, names in cat ->' + repr(__pycitems)) 140s 140s __loop_range2 = range(len(ciffile[__pycitems[0]])) 140s for j in __loop_range2: 140s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 140s continue 140s 140s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 140s 140s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 140s continue 140s 140s 140s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 140s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 140s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 140s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 140s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 140s 140s 140s 140s 140s 140s 140s Target id: _cell.reciprocal_angle_gamma 140s Found explicit loop category alias: c for cell 140s Target id: _cell.reciprocal_orthogonal_matrix 140s Target id: _atom_sites_cartn_transform.mat_31 140s Target id: _atom_site.fract_xyz 140s Found explicit loop category alias: a for atom_site 140s Target id: _atom_sites_cartn_transform.matrix 140s Target id: _refln.b_calc 140s 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 }'] 140s 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 }"] 140s 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 }"] 140s 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 }'] 140s 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 }"] 140s 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 }'] 140s 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 }"] 140s Set sub_subject to space_group_symop 140s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 140s def SymEquiv (c,x,ciffile): 140s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 140s 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)) 140s 140s 140s return SymEquiv 140s 140s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 140s def SymLat (s,ciffile): 140s if s[0]==' ': 140s v = StarList([5,5,5]) 140s 140s else: 140s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 140s 140s SymLat = numpy.subtract(v,5) 140s 140s 140s return SymLat 140s 140s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 140s def AtomType (s,ciffile): 140s m = len( s) 140s n = 1 140s 140s if m>1 and s[1] not in '0123456789': 140s n = 2 140s 140s 140s if m>2 and s[2] in '+-': 140s n = 3 140s 140s 140s if m>3 and s[3] in '+-': 140s n = 4 140s 140s 140s AtomType = s[0:n] 140s 140s 140s return AtomType 140s 140s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 140s def SeitzFromJones (j,ciffile): 140s joneschrs = "123456xyz/,+- " 140s 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') 140s 140s axis = 0 140s 140s sign = 1 140s 140s inum = 0 140s 140s for i in range(0,numpy.subtract(len( j),1)+1,1): 140s c = j[i] 140s if c not in joneschrs: 140s print( 'illegal char in symmetry xyz') 140s 140s 140s if c==' ': 140s continue 140s 140s 140s if c==',': 140s axis = drel_runtime.aug_add(axis,1) 140s inum = 0 140s 140s sign = 1 140s 140s 140s elif c=='+': 140s sign = drel_runtime.drel_dot(+1,1) 140s 140s elif c=='-': 140s sign = drel_runtime.drel_dot(-1,1) 140s 140s elif c=='x': 140s s[axis,0] = sign 140s 140s elif c=='y': 140s s[axis,1] = sign 140s 140s elif c=='z': 140s s[axis,2] = sign 140s 140s else: 140s if inum==0: 140s m = int( c) 140s 140s if inum==1 and c!='/': 140s print( 'illegal num in symmetry xyz') 140s 140s 140s if inum==2: 140s n = int( c) 140s if n==5: 140s print( 'illegal translation in symmetry xyz') 140s 140s 140s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 140s 140s sign = 1 140s 140s 140s 140s inum = drel_runtime.aug_add(inum,1) 140s 140s 140s 140s 140s 140s SeitzFromJones = s 140s 140s 140s return SeitzFromJones 140s 140s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 140s def Symop (n,t,ciffile): 140s d = drel_runtime.drel_add(t,5) 140s 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])) 140s 140s 140s return Symop 140s 140s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 140s def Closest (v,w,ciffile): 140s d = numpy.subtract(v,w) 140s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 140s 140s Closest = list( [drel_runtime.drel_add(v,t),t]) 140s 140s 140s return Closest 140s 140s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 140s def SymKey (s,ciffile): 140s if s=='.': 140s n = 1 140s 140s else: 140s n = int( s[0]) 140s 140s SymKey = n 140s 140s 140s return SymKey 140s 140s _cell.volume: is_value False provide_value False value '635.3' 140s CalcOldAlias target is '635.3' 140s All recursive calls will set allow_defaults to False 140s Recursion watch: call stack: ['_cell_volume'] 140s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 140s Executing function for _cell.volume: 140s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 140s Aliases for _cell.vector_a: [] 140s Executing function for _cell.vector_a: 140s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 140s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 140s Executing function for _cell.orthogonal_matrix: 140s _cell.length_a: is_value False provide_value True value '11.520(12)' 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s Multiply 11.52 and 0.9998942911478927 140s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']: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. 140s /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. 140s return numpy.matrix(input_arg),True 140s /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. 140s return matrix(data, dtype=dtype, copy=False) 142s . 142s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 142s Executing function for _cell.reciprocal_angle_gamma: 142s _cell.angle_alpha: is_value False provide_value True value '90.00000' 142s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 142s Multiply 6.123233995736766e-17 and -0.014539825647274367 142s _cell.angle_gamma: is_value False provide_value True value '90.00000' 142s _cell.angle_alpha: is_value False provide_value True value '90.00000' 142s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 142s Multiply 1.0 and 0.9998942911478927 142s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 142s Multiply 11.518782234023725 and 1.0 142s _cell.length_a: is_value False provide_value True value '11.520(12)' 142s Multiply -1 and 11.52 142s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 142s Multiply -11.52 and 0.9998942911478927 142s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 142s Multiply -11.518782234023725 and -1.6081226496766364e-16 142s _cell.length_b: is_value False provide_value True value '11.210(11)' 142s _cell.angle_alpha: is_value False provide_value True value '90.00000' 142s Multiply 11.21 and 1.0 142s _cell.length_a: is_value False provide_value True value '11.520(12)' 142s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 142s Multiply 11.52 and -0.014539825647274367 142s _cell.length_b: is_value False provide_value True value '11.210(11)' 142s _cell.angle_alpha: is_value False provide_value True value '90.00000' 142s Multiply 11.21 and 6.123233995736766e-17 142s _cell.length_c: is_value False provide_value True value '4.920(5)' 142s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 142s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 142s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 142s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 142s Aliases for _cell.vector_b: [] 142s Executing function for _cell.vector_b: 142s _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]] 142s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 142s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 142s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 142s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 142s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 142s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 142s Executing function for _cell.vector_c: 142s _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]] 142s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 142s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 142s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 142s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 142s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 142s Set _cell_volume to derived value 635.2977003095574 142s CIF_CORE3.0.06 is a DDLm dictionary 142s Import mode All applied to following frames 143s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 143s COM_VAL1.4.05 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 143s Loopable cats:[] 143s Expansion list:{} 143s Expansion cat/obj values: {} 143s Keys for categories{} 143s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 143s TEMPL_ATTR1.4.08 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 143s Loopable cats:[] 143s Expansion list:{} 143s Expansion cat/obj values: {} 143s Keys for categories{} 143s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 143s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 143s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 143s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 143s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 143s Doing full dictionary initialisation 143s Target id: _refln.f_squared_calc 143s Target id: _space_group.crystal_system 143s Target id: geom_angle 143s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 143s dmin = ciffile['_geom.bond_distance_min'] 143s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for i in __loop_range1: 143s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for j in __loop_range2: 143s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 143s continue 143s 143s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 143s 143s d1 = numpy.linalg.norm( v1) 143s 143s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 143s continue 143s 143s 143s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 143s 143s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range3 = range(len(ciffile[__pycitems[0]])) 143s __loop_range3 = [a for a in __loop_range3 if a > j] 143s for k in __loop_range3: 143s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 143s continue 143s 143s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 143s 143s d2 = numpy.linalg.norm( v2) 143s 143s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 143s continue 143s 143s 143s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 143s 143s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 143s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 143s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 143s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 143s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 143s 143s 143s 143s 143s 143s 143s 143s 143s Target id: _model_site.radius_contact 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Target id: _cell.convert_uiso_to_uij 143s Found explicit loop category alias: c for cell 143s Target id: _atom_sites_cartn_transform.mat_33 143s Target id: _display_colour.rgb 143s Found explicit loop category alias: c for display_colour 143s Target id: _cell.vector_c 143s Target id: _cell.atomic_mass 143s Target id: _refln.form_factor_table 143s Found explicit loop category alias: r for refln 143s Target id: _cell.reciprocal_metric_tensor 143s Found explicit loop category alias: c for cell 143s Target id: _cell.vector_b 143s Target id: _atom_sites_fract_transform.matrix 143s Found explicit loop category alias: a for atom_sites_fract_transform 143s Target id: _refln.d_spacing 143s Target id: _model_site.radius_bond 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Target id: _space_group_symop.seitz_matrix 143s Target id: _atom_type_scat.cromer_mann_coeffs 143s Found explicit loop category alias: t for atom_type_scat 143s Target id: _cell.reciprocal_angle_beta 143s Found explicit loop category alias: c for cell 143s Target id: _geom_hbond.angle_dha 143s Found explicit loop category alias: a for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _space_group.multiplicity 143s Target id: _atom_type_scat.hi_ang_fox_coeffs 143s Found explicit loop category alias: t for atom_type_scat 143s Target id: atom_type 143s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 143s typelist = list() 143s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_atom_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 143s if type not in typelist: 143s typelist = drel_runtime.aug_append(typelist,type) 143s 143s 143s 143s for type in copy(typelist): 143s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 143s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 143s 143s 143s 143s Target id: _refln.f_meas_su 143s Target id: _exptl_crystal.f_000 143s Target id: _cell.reciprocal_length_c 143s Target id: _cell.reciprocal_length_a 143s Target id: _atom_site.tensor_beta 143s Found explicit loop category alias: a for atom_site 143s Target id: _atom_sites_cartn_transform.mat_11 143s Target id: _atom_sites_cartn_transform.mat_22 143s Target id: _refln.phase_calc 143s Target id: _refine_ls.r_factor_all 143s Target id: _atom_site_aniso.type_symbol 143s Target id: _geom_hbond.distance_dh 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _atom_type_scat.dispersion 143s Found explicit loop category alias: s for atom_type_scat 143s Target id: _space_group_symop.rt 143s Target id: _exptl_crystal.density_diffrn 143s Target id: _geom_angle.value 143s Found explicit loop category alias: a for geom_angle 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _cell.reciprocal_vector_a 143s Found explicit loop category alias: c for cell 143s Target id: _atom_sites_cartn_transform.mat_23 143s Target id: _cell_measurement_refln.hkl 143s Found explicit loop category alias: c for cell_measurement_refln 143s Target id: _cell.vector_a 143s Target id: _refln.sin_theta_over_lambda 143s Found explicit loop category alias: r for refln 143s Target id: _refln.f_meas 143s Target id: _atom_site.site_symmetry_multiplicity 143s Found explicit loop category alias: a for atom_site 143s Target id: _cell.reciprocal_vector_c 143s Found explicit loop category alias: c for cell 143s Target id: geom_torsion 143s Syntax error at position 1410, line 8658 token =, value = 143s Surrounding text: .atom_site_label_1 = m1.label 143s .atom_site_label_2 *= m2.label 143s .atom_site_label_3 = m3.label 143s 143s Syntax error in method for geom_torsion; leaving as is 143s ("", 'SyntaxError()') 143s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 143s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 143s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 143s tok = call_errorfunc(self.errorfunc, errtoken, self) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 143s r = errorfunc(token) 143s ^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 143s raise SyntaxError 143s None 143s Target id: _cell.orthogonal_matrix 143s Found explicit loop category alias: c for cell 143s Target id: _geom_hbond.distance_ha 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _refln.a_meas 143s Target id: _atom_site_aniso.matrix_u 143s Found explicit loop category alias: a for atom_site_aniso 143s Target id: _refine_diff.density_min 143s Target id: _geom_bond.distance 143s Found explicit loop category alias: b for geom_bond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _cell.metric_tensor 143s Found explicit loop category alias: c for cell 143s Target id: _geom_contact.distance 143s Found explicit loop category alias: c for geom_contact 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 143s atomlist = list() 143s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_atom_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 143s 143s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 143s 143s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 143s 143s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 143s 143s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 143s 143s 143s molelist = list() 143s dmin = ciffile['_geom.bond_distance_min'] 143s m = 0 143s n = 0 143s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 143s if m1!=0: 143s continue 143s 143s m = drel_runtime.aug_add(m,1) 143s 143s n = drel_runtime.aug_add(n,1) 143s 143s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 143s 143s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 143s 143s while True: 143s connect = "no" 143s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 143s if m2!=m: 143s continue 143s 143s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 143s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_space_group_symop.id'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for ns in __loop_range2: 143s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 143s bxyz,tran = Closest( axyz,a2,ciffile) 143s 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 143s 143s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 143s 143s if d>dmin and d %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 143s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 143s 143s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for __pi2 in __loop_range2: 143s if ciffile["_model_site.symop"][__pi2]!='1_555': 143s continue 143s 143s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 143s 143s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 143s 143s label = ciffile["_model_site.label"][__pi2] 143s 143s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_space_group_symop.id'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range3 = range(len(ciffile[__pycitems[0]])) 143s for ns in __loop_range3: 143s 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]) 143s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s tran = list( StarList([i,j,k])) 143s bxyz = drel_runtime.drel_add(axyz,tran) 143s 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 143s 143s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 143s 143s if dradc: 143s continue 143s 143s 143s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 143s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 143s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 143s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 143s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s Target id: _reflns.limit_max 143s Found explicit loop category alias: t for reflns 143s Target id: _diffrn_orient_matrix.ubij 143s Found explicit loop category alias: o for diffrn_orient_matrix 143s Target id: _atom_type_scat.dispersion_imag 143s Found explicit loop category alias: q for atom_type_scat 143s Target id: _cell.volume 143s Found explicit loop category alias: c for cell 143s Target id: _diffrn_reflns.limit_min 143s Found explicit loop category alias: t for diffrn_reflns 143s Target id: _atom_sites_cartn_transform.mat_12 143s Target id: _space_group_symop.id 144s Target id: _atom_sites_cartn_transform.vector 144s Target id: _exptl_crystal.colour 144s Target id: _refln.intensity_calc 144s Target id: _cell.reciprocal_vector_b 144s Found explicit loop category alias: c for cell 144s Target id: _space_group_symop.r 144s Target id: _geom_hbond.distance_da 144s Found explicit loop category alias: g for geom_hbond 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Target id: _refln.f_calc 144s Target id: geom_bond 144s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 144s dmin = ciffile['_geom.bond_distance_min'] 144s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_model_site.label'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range1 = range(len(ciffile[__pycitems[0]])) 144s for i in __loop_range1: 144s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 144s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 144s print('names in cat = %s' % repr(__pyallitems)) 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('names in cat -> %s' % repr(__pycitems)) 144s if len(__pycitems)==0: 144s __pydummy = ciffile['_model_site.label'] 144s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 144s print('After category creation, names in cat ->' + repr(__pycitems)) 144s 144s __loop_range2 = range(len(ciffile[__pycitems[0]])) 144s for j in __loop_range2: 144s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 144s continue 144s 144s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 144s 144s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 144s continue 144s 144s 144s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 144s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 144s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 144s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 144s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 144s 144s 144s 144s 144s 144s 144s Target id: _cell.reciprocal_angle_gamma 144s Found explicit loop category alias: c for cell 144s Target id: _cell.reciprocal_orthogonal_matrix 144s Target id: _atom_sites_cartn_transform.mat_31 144s Target id: _atom_site.fract_xyz 144s Found explicit loop category alias: a for atom_site 144s Target id: _atom_sites_cartn_transform.matrix 144s Target id: _refln.b_calc 144s 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 }'] 144s 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 }"] 144s 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 }"] 144s 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 }'] 144s 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 }"] 144s 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 }'] 144s 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 }"] 144s Set sub_subject to space_group_symop 144s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 144s def SymEquiv (c,x,ciffile): 144s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 144s 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)) 144s 144s 144s return SymEquiv 144s 144s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 144s def SymLat (s,ciffile): 144s if s[0]==' ': 144s v = StarList([5,5,5]) 144s 144s else: 144s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 144s 144s SymLat = numpy.subtract(v,5) 144s 144s 144s return SymLat 144s 144s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 144s def AtomType (s,ciffile): 144s m = len( s) 144s n = 1 144s 144s if m>1 and s[1] not in '0123456789': 144s n = 2 144s 144s 144s if m>2 and s[2] in '+-': 144s n = 3 144s 144s 144s if m>3 and s[3] in '+-': 144s n = 4 144s 144s 144s AtomType = s[0:n] 144s 144s 144s return AtomType 144s 144s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 144s def SeitzFromJones (j,ciffile): 144s joneschrs = "123456xyz/,+- " 144s 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') 144s 144s axis = 0 144s 144s sign = 1 144s 144s inum = 0 144s 144s for i in range(0,numpy.subtract(len( j),1)+1,1): 144s c = j[i] 144s if c not in joneschrs: 144s print( 'illegal char in symmetry xyz') 144s 144s 144s if c==' ': 144s continue 144s 144s 144s if c==',': 144s axis = drel_runtime.aug_add(axis,1) 144s inum = 0 144s 144s sign = 1 144s 144s 144s elif c=='+': 144s sign = drel_runtime.drel_dot(+1,1) 144s 144s elif c=='-': 144s sign = drel_runtime.drel_dot(-1,1) 144s 144s elif c=='x': 144s s[axis,0] = sign 144s 144s elif c=='y': 144s s[axis,1] = sign 144s 144s elif c=='z': 144s s[axis,2] = sign 144s 144s else: 144s if inum==0: 144s m = int( c) 144s 144s if inum==1 and c!='/': 144s print( 'illegal num in symmetry xyz') 144s 144s 144s if inum==2: 144s n = int( c) 144s if n==5: 144s print( 'illegal translation in symmetry xyz') 144s 144s 144s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 144s 144s sign = 1 144s 144s 144s 144s inum = drel_runtime.aug_add(inum,1) 144s 144s 144s 144s 144s 144s SeitzFromJones = s 144s 144s 144s return SeitzFromJones 144s 144s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 144s def Symop (n,t,ciffile): 144s d = drel_runtime.drel_add(t,5) 144s 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])) 144s 144s 144s return Symop 144s 144s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 144s def Closest (v,w,ciffile): 144s d = numpy.subtract(v,w) 144s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 144s 144s Closest = list( [drel_runtime.drel_add(v,t),t]) 144s 144s 144s return Closest 144s 144s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 144s def SymKey (s,ciffile): 144s if s=='.': 144s n = 1 144s 144s else: 144s n = int( s[0]) 144s 144s SymKey = n 144s 144s 144s return SymKey 144s 144s All recursive calls will set allow_defaults to False 144s Recursion watch: call stack: ['model_site'] 144s Aliases for model_site: [] 144s **Tried pullbacks, obtained for MODEL {} 144s Executing function for model_site: 144s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 144s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13'] 144s _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)'] 144s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 144s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 144s Executing function for _atom_site.fract_xyz: 144s _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)'] 144s _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)'] 144s _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)'] 144s Function passed variables 0.5505 0.6374 0.1605 144s Function passed variables 0.4009 0.5162 0.229 144s Function passed variables 0.2501 0.5707 0.6014 144s Function passed variables 0.417 0.693 0.4954 144s Function passed variables 0.3145 0.6704 0.6425 144s Function passed variables 0.2789 0.7488 0.8378 144s Function passed variables 0.3417 0.8529 0.8859 144s Function passed variables 0.4445 0.8778 0.7425 144s Function passed variables 0.4797 0.7975 0.5487 144s Function passed variables 0.4549 0.6092 0.2873 144s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z'] 144s _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)'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s 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']} 144s 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]] 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 144s Aliases for _atom_sites_cartn_transform.matrix: [] 144s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 144s Executing function for _atom_sites_cartn_transform.matrix: 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 144s Aliases for _atom_sites_cartn_transform.mat_11: [] 144s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 144s Executing function for _atom_sites_cartn_transform.mat_11: 144s _cell.length_a: is_value False provide_value True value '11.520(12)' 144s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 144s Multiply 11.52 and 0.9998942911478927 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 144s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 144s Executing function for _cell.reciprocal_angle_gamma: 144s _cell.angle_alpha: is_value False provide_value True value '90.00000' 144s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 144s Multiply 6.123233995736766e-17 and -0.014539825647274367 144s _cell.angle_gamma: is_value False provide_value True value '90.00000' 144s _cell.angle_alpha: is_value False provide_value True value '90.00000' 144s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 144s Multiply 1.0 and 0.9998942911478927 144s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 144s Multiply 11.518782234023725 and 1.0 144s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 144s Aliases for _atom_sites_cartn_transform.mat_12: [] 144s Executing function for _atom_sites_cartn_transform.mat_12: 144s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 144s Aliases for _atom_sites_cartn_transform.mat_13: [] 144s Executing function for _atom_sites_cartn_transform.mat_13: 144s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 144s Aliases for _atom_sites_cartn_transform.mat_21: [] 144s Executing function for _atom_sites_cartn_transform.mat_21: 144s _cell.length_a: is_value False provide_value True value '11.520(12)' 144s Multiply -1 and 11.52 144s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 144s Multiply -11.52 and 0.9998942911478927 144s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 144s Multiply -11.518782234023725 and -1.6081226496766364e-16 144s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 144s Aliases for _atom_sites_cartn_transform.mat_22: [] 144s Executing function for _atom_sites_cartn_transform.mat_22: 144s _cell.length_b: is_value False provide_value True value '11.210(11)' 144s _cell.angle_alpha: is_value False provide_value True value '90.00000' 144s Multiply 11.21 and 1.0 144s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 144s Aliases for _atom_sites_cartn_transform.mat_23: [] 144s Executing function for _atom_sites_cartn_transform.mat_23: 144s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 144s Aliases for _atom_sites_cartn_transform.mat_31: [] 144s Executing function for _atom_sites_cartn_transform.mat_31: 144s _cell.length_a: is_value False provide_value True value '11.520(12)' 144s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 144s Multiply 11.52 and -0.014539825647274367 144s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 144s Aliases for _atom_sites_cartn_transform.mat_32: [] 144s Executing function for _atom_sites_cartn_transform.mat_32: 144s _cell.length_b: is_value False provide_value True value '11.210(11)' 144s _cell.angle_alpha: is_value False provide_value True value '90.00000' 144s Multiply 11.21 and 6.123233995736766e-17 144s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 144s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 144s Aliases for _atom_sites_cartn_transform.mat_33: [] 144s Executing function for _atom_sites_cartn_transform.mat_33: 144s _cell.length_c: is_value False provide_value True value '4.920(5)' 144s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 144s 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]] 144s 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] 144s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 144s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 144s Executing function for _atom_site.type_symbol: 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s Function passed variables 'o1' 144s Function passed variables 'o2' 144s Function passed variables 'o3' 144s Function passed variables 'c1' 144s Function passed variables 'c2' 144s Function passed variables 'c3' 144s Function passed variables 'c4' 144s Function passed variables 'c5' 144s Function passed variables 'c6' 144s Function passed variables 'c7' 144s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.fract_xyz'] 144s _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)'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s 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']} 144s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s Keyed packet: ['o', 0, 15.999, 12.0] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 144s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 144s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 144s Derivation of _atom_type.radius_bond failed, None returned 144s Warning: no way of deriving item model_site, allow_defaults is False 144s All recursive calls will set allow_defaults to True 144s Recursion watch: call stack: ['model_site'] 144s Aliases for model_site: [] 144s **Tried pullbacks, obtained for MODEL {} 144s Executing function for model_site: 144s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 144s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.type_symbol'] 144s _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)'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s Keyed packet: ['o', 0, 15.999, 12.0] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 144s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 144s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 144s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s 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']} 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 144s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 144s Executing function for _atom_type.radius_contact: 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s Function passed variables 0.74 144s Function passed variables 0.77 144s Function passed variables 0.37 144s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.radius_bond', '_atom_type.atomic_mass'] 144s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s 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']} 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']: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. 144s 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 144s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 144s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 144s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 144s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 144s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 144s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 144s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 144s _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'] 144s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 144s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 144s **Tried pullbacks, obtained for geom {} 144s Set _geom.bond_distance_min to derived value 0.2 144s 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]] 144s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 144s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 144s Set _geom.bond_distance_incr to derived value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.operation_xyz'] 144s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 144s Aliases for _space_group_symop.r: [] 144s Executing function for _space_group_symop.r: 144s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 144s Aliases for _space_group_symop.seitz_matrix: [] 144s Executing function for _space_group_symop.seitz_matrix: 144s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s Function passed variables '+x,+y,+z' 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Function passed variables '1/2-x,1/2+y,-z' 144s Multiply 1 and 1 144s Multiply -1 and 1 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply -1 and 1 144s Function passed variables '-x,-y,-z' 144s Multiply -1 and 1 144s Multiply -1 and 1 144s Multiply -1 and 1 144s Function passed variables '1/2+x,1/2-y,+z' 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply -1 and 1 144s Multiply 1 and 1 144s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 144s _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'] 144s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s 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']} 144s 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]]] 144s 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]] 144s 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]] 144s 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]] 144s 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]] 144s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 144s _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]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s 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']} 144s 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]]] 144s 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]) 144s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 144s Aliases for _space_group_symop.t: [] 144s Executing function for _space_group_symop.t: 144s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s Function passed variables array([[1., 0., 0., 0.], 144s [0., 1., 0., 0.], 144s [0., 0., 1., 0.], 144s [0., 0., 0., 1.]]) 144s Function passed variables array([[-1. , 0. , 0. , 0.5], 144s [ 0. , 1. , 0. , 0.5], 144s [ 0. , 0. , -1. , 0. ], 144s [ 0. , 0. , 0. , 1. ]]) 144s Function passed variables array([[-1., 0., 0., 0.], 144s [ 0., -1., 0., 0.], 144s [ 0., 0., -1., 0.], 144s [ 0., 0., 0., 1.]]) 144s Function passed variables array([[ 1. , 0. , 0. , 0.5], 144s [ 0. , -1. , 0. , 0.5], 144s [ 0. , 0. , 1. , 0. ], 144s [ 0. , 0. , 0. , 1. ]]) 144s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 144s _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]]] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s 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']} 144s 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]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s 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]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s 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]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s 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]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 144s 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]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 144s _geom.bond_distance_incr: is_value True provide_value True value 0.2 144s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 144s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 144s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 144s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 144s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 144s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s 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]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s 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]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s 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]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s 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]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., 1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[-1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[ 1., 0., 0.], 145s [ 0., -1., 0.], 145s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 145s _geom.bond_distance_incr: is_value True provide_value True value 0.2 145s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 145s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 145s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 145s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 145s Multiply array([[1., 0., 0.], 145s [0., 1., 0.], 145s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 145s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 145s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 145s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 145s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 145s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s 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]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 146s 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]] 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s 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]] 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s 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]] 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s 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]] 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 146s 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]] 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 146s 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]] 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[ 1., 0., 0.], 146s [ 0., -1., 0.], 146s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 146s _geom.bond_distance_incr: is_value True provide_value True value 0.2 146s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 146s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 146s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[1., 0., 0.], 146s [0., 1., 0.], 146s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 146s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 146s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 146s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 146s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 146s Multiply array([[-1., 0., 0.], 146s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 147s 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]] 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 147s 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]] 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 147s 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]] 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 147s _geom.bond_distance_incr: is_value True provide_value True value 0.2 147s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 147s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 147s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 147s Adding _model_site.label, found pre-existing names: [] 147s _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'] 147s _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'] 147s _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'] 147s 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']} 147s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 147s _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'] 147s _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'] 147s 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']} 147s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 147s _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'] 147s _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]] 147s 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']} 147s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 147s _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]] 147s _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]] 147s 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']} 147s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 147s _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]] 147s _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] 147s 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']} 147s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 147s _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] 147s 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 147s _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] 147s 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']} 147s Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 147s _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] 147s 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 147s _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] 147s 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']} 147s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 147s _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] 147s 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 147s _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] 147s 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']} 147s Fixing item order for [] 147s 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]} 147s **Updated block: 147s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 147s _chemical_formula.weight: is_value False provide_value False value '132.07' 147s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 147s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 147s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 147s _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'] 147s _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]]] 147s _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]]] 147s _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]] 147s _cell.length_a: is_value False provide_value False value '11.520(12)' 147s _cell.length_b: is_value False provide_value False value '11.210(11)' 147s _cell.length_c: is_value False provide_value False value '4.920(5)' 147s _cell.angle_alpha: is_value False provide_value False value '90.00000' 147s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 147s _cell.angle_gamma: is_value False provide_value False value '90.00000' 147s _cell.volume: is_value False provide_value False value '635.3' 147s _cell.formula_units_z: is_value False provide_value False value '4' 147s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 147s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 147s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 147s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 147s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 147s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 147s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 147s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 147s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 147s Turning [0.74, 0.77, 0.37] into string 147s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 147s Turning [1.99, 2.02, 1.62] into string 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 147s _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'] 147s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _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)'] 147s _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)'] 147s _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)'] 147s _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)'] 147s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 147s _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'] 147s _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]] 147s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _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)'] 147s _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)'] 147s _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)'] 147s _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)'] 147s _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)'] 147s _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)'] 147s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 147s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 147s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 147s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 147s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 147s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 147s Turning 90.00000000000001 into string 147s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 147s Turning 11.518782234023725 into string 147s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 147s Turning 0.0 into string 147s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 147s Turning 0.0 into string 147s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 147s Turning 1.8523614607226397e-15 into string 147s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 147s Turning 11.21 into string 147s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 147s Turning 0.0 into string 147s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 147s Turning -0.1674987914566007 into string 147s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 147s Turning 6.864145309220915e-16 into string 147s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 147s Turning 4.92 into string 147s _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]] 147s _geom.bond_distance_min: is_value True provide_value False value 0.2 147s Turning 0.2 into string 147s _geom.bond_distance_incr: is_value True provide_value False value 0.2 147s Turning 0.2 into string 147s _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'] 147s _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']. 147s _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]] 147s _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]] 147s _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] 147s 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 147s _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] 147s 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 147s _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] 147s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 147s _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] 147s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 147s 147s _chemical_formula.sum 'C7 H6 O3' 147s _chemical_formula.weight 132.07 147s _space_group.crystal_system monoclinic 147s _space_group.name_H-M_full P_1_21/a_1 147s _space_group.name_Hall -p_2yab 147s loop_ 147s _space_group_symop.operation_xyz 147s _space_group_symop.seitz_matrix 147s _space_group_symop.r 147s _space_group_symop.t 147s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 147s [0.0 1.0 0.0 0.0] 147s [0.0 0.0 1.0 0.0] 147s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 147s [0.0 1.0 0.0] 147s [0.0 0.0 1.0]] [0.0 0.0 0.0] 147s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 147s [0.0 1.0 0.0 0.5] 147s [0.0 0.0 -1.0 0.0] 147s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 147s [0.0 1.0 0.0] 147s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 147s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 147s [0.0 -1.0 0.0 0.0] 147s [0.0 0.0 -1.0 0.0] 147s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 147s [0.0 -1.0 0.0] 147s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 147s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 147s [0.0 -1.0 0.0 0.5] 147s [0.0 0.0 1.0 0.0] 147s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 147s [0.0 -1.0 0.0] 147s [0.0 0.0 1.0]] [0.5 0.5 0.0] 147s _cell.length_a 11.520(12) 147s _cell.length_b 11.210(11) 147s _cell.length_c 4.920(5) 147s _cell.angle_alpha 90.00000 147s _cell.angle_beta 90.8331(5) 147s _cell.angle_gamma 90.00000 147s _cell.volume 635.3 147s _cell.formula_units_Z 4 147s _exptl_crystal.density_diffrn 1.444 147s _exptl_crystal.density_meas 1.234 147s _diffrn_radiation.type 'Cu K\a' 147s loop_ 147s _diffrn_radiation_wavelength.id 147s _diffrn_radiation_wavelength.value 147s lambda1 1.5418 147s loop_ 147s _atom_type.symbol 147s _atom_type.oxidation_number 147s _atom_type.atomic_mass 147s _atom_type.number_in_cell 147s _atom_type.radius_bond 147s _atom_type.radius_contact 147s O 0 15.999 12 0.74 1.99 147s C 0 12.011 28 0.77 2.02 147s H 0 1.008 24 0.37 1.62 147s loop_ 147s _atom_type_scat.symbol 147s _atom_type_scat.dispersion_real 147s _atom_type_scat.dispersion_imag 147s _atom_type_scat.source 147s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 147s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 147s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 147s loop_ 147s _atom_site.label 147s _atom_site.fract_x 147s _atom_site.fract_y 147s _atom_site.fract_z 147s _atom_site.U_iso_or_equiv 147s _atom_site.adp_type 147s _atom_site.occupancy 147s _atom_site.fract_xyz 147s _atom_site.type_symbol 147s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 147s [0.5505 0.6374 0.1605] o 147s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 147s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 147s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 147s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 147s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 147s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 147s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 147s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 147s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 147s loop_ 147s _atom_site_aniso.label 147s _atom_site_aniso.U_11 147s _atom_site_aniso.U_22 147s _atom_site_aniso.U_33 147s _atom_site_aniso.U_12 147s _atom_site_aniso.U_13 147s _atom_site_aniso.U_23 147s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 147s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 147s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 147s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 147s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 147s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 147s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 147s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 147s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 147s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 147s loop_ 147s _refln.index_h 147s _refln.index_k 147s _refln.index_l 147s _refln.F_meas 147s _refln.F_calc 147s 0 0 3 26.557 23.993 147s 0 1 1 33.109 32.058 147s 1 1 1 9.008 6.604 147s _cell.reciprocal_angle_gamma 90.00000000000001 147s _atom_sites_cartn_transform.mat_11 11.518782234023725 147s _atom_sites_cartn_transform.mat_12 0.0 147s _atom_sites_cartn_transform.mat_13 0.0 147s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 147s _atom_sites_cartn_transform.mat_22 11.21 147s _atom_sites_cartn_transform.mat_23 0.0 147s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 147s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 147s _atom_sites_cartn_transform.mat_33 4.92 147s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 147s [1.8523614607226397e-15 11.21 0.0] 147s [-0.1674987914566007 6.864145309220915e-16 147s 4.92]] 147s _geom.bond_distance_min 0.2 147s _geom.bond_distance_incr 0.2 147s loop_ 147s _model_site.label 147s _model_site.symop 147s _model_site.fract_xyz 147s _model_site.Cartn_xyz 147s _model_site.radius_bond 147s _model_site.radius_contact 147s _model_site.index 147s _model_site.mole_index 147s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 147s 7.145254000000001 147s 0.6974519153031418] 0.74 1.99 147s 1 1 147s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 147s 1.3373207997663927] 0.77 2.02 2 1 147s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 147s 1.0595297345050492] 0.74 1.99 3 1 147s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 147s 2.367521003962598] 0.77 2.02 4 1 147s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 147s 3.1084216300868994] 0.77 2.02 5 1 147s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 147s 2.619254829738269] 0.77 2.02 6 1 147s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 147s 2.916996552256705] 0.74 1.99 7 1 147s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 147s 4.075260587062754] 0.77 2.02 8 1 147s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 147s 3.578646787197542] 0.77 2.02 9 1 147s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 147s 4.30139366295928] 0.77 2.02 10 1 147s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 147s 1.0595297345050492] 0.74 1.99 11 2 147s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 147s 2.916996552256705] 0.74 1.99 12 3 147s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 147s 2.367521003962598] 0.77 2.02 13 4 147s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 147s 3.1084216300868994] 0.77 2.02 14 5 147s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 147s 4.075260587062754] 0.77 2.02 15 6 147s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 147s 4.30139366295928] 0.77 2.02 16 7 147s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 147s 3.578646787197542] 0.77 2.02 17 8 147s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 147s 2.619254829738269] 0.77 2.02 18 9 147s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 148s 1.3373207997663927] 0.77 2.02 19 10 148s CIF_CORE3.0.06 is a DDLm dictionary 148s Import mode All applied to following frames 148s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 148s COM_VAL1.4.05 is a DDLm dictionary 148s Import mode All applied to following frames 148s [] 148s Loopable cats:[] 148s Expansion list:{} 148s Expansion cat/obj values: {} 148s Keys for categories{} 148s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 148s TEMPL_ATTR1.4.08 is a DDLm dictionary 148s Import mode All applied to following frames 148s [] 148s Loopable cats:[] 148s Expansion list:{} 148s Expansion cat/obj values: {} 148s Keys for categories{} 148s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 148s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 148s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 149s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 149s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 149s Doing full dictionary initialisation 149s Target id: _refln.f_squared_calc 149s Target id: _space_group.crystal_system 149s Target id: geom_angle 149s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 149s dmin = ciffile['_geom.bond_distance_min'] 149s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for i in __loop_range1: 149s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 149s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for j in __loop_range2: 149s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 149s continue 149s 149s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 149s 149s d1 = numpy.linalg.norm( v1) 149s 149s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 149s continue 149s 149s 149s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 149s 149s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range3 = range(len(ciffile[__pycitems[0]])) 149s __loop_range3 = [a for a in __loop_range3 if a > j] 149s for k in __loop_range3: 149s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 149s continue 149s 149s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 149s 149s d2 = numpy.linalg.norm( v2) 149s 149s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 149s continue 149s 149s 149s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 149s 149s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 149s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 149s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 149s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 149s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 149s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 149s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 149s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 149s 149s 149s 149s 149s 149s 149s 149s 149s Target id: _model_site.radius_contact 149s Found explicit loop category alias: m for model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s Target id: _cell.convert_uiso_to_uij 149s Found explicit loop category alias: c for cell 149s Target id: _atom_sites_cartn_transform.mat_33 149s Target id: _display_colour.rgb 149s Found explicit loop category alias: c for display_colour 149s Target id: _cell.vector_c 149s Target id: _cell.atomic_mass 149s Target id: _refln.form_factor_table 149s Found explicit loop category alias: r for refln 149s Target id: _cell.reciprocal_metric_tensor 149s Found explicit loop category alias: c for cell 149s Target id: _cell.vector_b 149s Target id: _atom_sites_fract_transform.matrix 149s Found explicit loop category alias: a for atom_sites_fract_transform 149s Target id: _refln.d_spacing 149s Target id: _model_site.radius_bond 149s Found explicit loop category alias: m for model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s Target id: _space_group_symop.seitz_matrix 149s Target id: _atom_type_scat.cromer_mann_coeffs 149s Found explicit loop category alias: t for atom_type_scat 149s Target id: _cell.reciprocal_angle_beta 149s Found explicit loop category alias: c for cell 149s Target id: _geom_hbond.angle_dha 149s Found explicit loop category alias: a for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _space_group.multiplicity 149s Target id: _atom_type_scat.hi_ang_fox_coeffs 149s Found explicit loop category alias: t for atom_type_scat 149s Target id: atom_type 149s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 149s typelist = list() 149s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_atom_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for __pi1 in __loop_range1: 149s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 149s if type not in typelist: 149s typelist = drel_runtime.aug_append(typelist,type) 149s 149s 149s 149s for type in copy(typelist): 149s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 149s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 149s 149s 149s 149s Target id: _refln.f_meas_su 149s Target id: _exptl_crystal.f_000 149s Target id: _cell.reciprocal_length_c 149s Target id: _cell.reciprocal_length_a 149s Target id: _atom_site.tensor_beta 149s Found explicit loop category alias: a for atom_site 149s Target id: _atom_sites_cartn_transform.mat_11 149s Target id: _atom_sites_cartn_transform.mat_22 149s Target id: _refln.phase_calc 149s Target id: _refine_ls.r_factor_all 149s Target id: _atom_site_aniso.type_symbol 149s Target id: _geom_hbond.distance_dh 149s Found explicit loop category alias: g for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _atom_type_scat.dispersion 149s Found explicit loop category alias: s for atom_type_scat 149s Target id: _space_group_symop.rt 149s Target id: _exptl_crystal.density_diffrn 149s Target id: _geom_angle.value 149s Found explicit loop category alias: a for geom_angle 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _cell.reciprocal_vector_a 149s Found explicit loop category alias: c for cell 149s Target id: _atom_sites_cartn_transform.mat_23 149s Target id: _cell_measurement_refln.hkl 149s Found explicit loop category alias: c for cell_measurement_refln 149s Target id: _cell.vector_a 149s Target id: _refln.sin_theta_over_lambda 149s Found explicit loop category alias: r for refln 149s Target id: _refln.f_meas 149s Target id: _atom_site.site_symmetry_multiplicity 149s Found explicit loop category alias: a for atom_site 149s Target id: _cell.reciprocal_vector_c 149s Found explicit loop category alias: c for cell 149s Target id: geom_torsion 149s Syntax error at position 1410, line 14712 token =, value = 149s Surrounding text: .atom_site_label_1 = m1.label 149s .atom_site_label_2 *= m2.label 149s .atom_site_label_3 = m3.label 149s 149s Syntax error in method for geom_torsion; leaving as is 149s ("", 'SyntaxError()') 149s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 149s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 149s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 149s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 149s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 149s tok = call_errorfunc(self.errorfunc, errtoken, self) 149s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 149s r = errorfunc(token) 149s ^^^^^^^^^^^^^^^^ 149s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 149s raise SyntaxError 149s None 149s Target id: _cell.orthogonal_matrix 149s Found explicit loop category alias: c for cell 149s Target id: _geom_hbond.distance_ha 149s Found explicit loop category alias: g for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _refln.a_meas 149s Target id: _atom_site_aniso.matrix_u 149s Found explicit loop category alias: a for atom_site_aniso 149s Target id: _refine_diff.density_min 149s Target id: _geom_bond.distance 149s Found explicit loop category alias: b for geom_bond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _cell.metric_tensor 149s Found explicit loop category alias: c for cell 149s Target id: _geom_contact.distance 149s Found explicit loop category alias: c for geom_contact 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: model_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_type 149s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 149s atomlist = list() 149s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_atom_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for __pi1 in __loop_range1: 149s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 149s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 149s 149s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 149s 149s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 149s 149s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 149s 149s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 149s 149s 149s molelist = list() 149s dmin = ciffile['_geom.bond_distance_min'] 149s m = 0 149s n = 0 149s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 149s if m1!=0: 149s continue 149s 149s m = drel_runtime.aug_add(m,1) 149s 149s n = drel_runtime.aug_add(n,1) 149s 149s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 149s 149s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 149s 149s while True: 149s connect = "no" 149s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 149s if m2!=m: 149s continue 149s 149s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 149s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 149s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_space_group_symop.id'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for ns in __loop_range2: 149s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 149s bxyz,tran = Closest( axyz,a2,ciffile) 149s 149s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 149s 149s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 149s 149s if d>dmin and d %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for __pi1 in __loop_range1: 149s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 149s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 149s 149s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for __pi2 in __loop_range2: 149s if ciffile["_model_site.symop"][__pi2]!='1_555': 149s continue 149s 149s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 149s 149s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 149s 149s label = ciffile["_model_site.label"][__pi2] 149s 149s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_space_group_symop.id'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range3 = range(len(ciffile[__pycitems[0]])) 149s for ns in __loop_range3: 149s 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]) 149s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 149s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 149s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 149s tran = list( StarList([i,j,k])) 149s bxyz = drel_runtime.drel_add(axyz,tran) 149s 149s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 149s 149s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 149s 149s if dradc: 149s continue 149s 149s 149s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 149s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 149s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 149s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 149s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s 149s Target id: _reflns.limit_max 149s Found explicit loop category alias: t for reflns 149s Target id: _diffrn_orient_matrix.ubij 149s Found explicit loop category alias: o for diffrn_orient_matrix 149s Target id: _atom_type_scat.dispersion_imag 149s Found explicit loop category alias: q for atom_type_scat 149s Target id: _cell.volume 149s Found explicit loop category alias: c for cell 149s Target id: _diffrn_reflns.limit_min 149s Found explicit loop category alias: t for diffrn_reflns 149s Target id: _atom_sites_cartn_transform.mat_12 149s Target id: _space_group_symop.id 149s Target id: _atom_sites_cartn_transform.vector 149s Target id: _exptl_crystal.colour 149s Target id: _refln.intensity_calc 149s Target id: _cell.reciprocal_vector_b 149s Found explicit loop category alias: c for cell 149s Target id: _space_group_symop.r 149s Target id: _geom_hbond.distance_da 149s Found explicit loop category alias: g for geom_hbond 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Found category used as item tag: subscribing 149s Set sub_subject to atom_site 149s Target id: _refln.f_calc 149s Target id: geom_bond 149s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 149s dmin = ciffile['_geom.bond_distance_min'] 149s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range1 = range(len(ciffile[__pycitems[0]])) 149s for i in __loop_range1: 149s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 149s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 149s print('names in cat = %s' % repr(__pyallitems)) 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('names in cat -> %s' % repr(__pycitems)) 149s if len(__pycitems)==0: 149s __pydummy = ciffile['_model_site.label'] 149s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 149s print('After category creation, names in cat ->' + repr(__pycitems)) 149s 149s __loop_range2 = range(len(ciffile[__pycitems[0]])) 149s for j in __loop_range2: 149s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 149s continue 149s 149s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 149s 149s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 149s continue 149s 149s 149s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 149s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 149s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 149s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 149s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 149s 149s 149s 149s 149s 149s 149s Target id: _cell.reciprocal_angle_gamma 149s Found explicit loop category alias: c for cell 149s Target id: _cell.reciprocal_orthogonal_matrix 149s Target id: _atom_sites_cartn_transform.mat_31 149s Target id: _atom_site.fract_xyz 149s Found explicit loop category alias: a for atom_site 149s Target id: _atom_sites_cartn_transform.matrix 149s Target id: _refln.b_calc 149s 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 }'] 149s 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 }"] 149s 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 }"] 149s 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 }'] 149s 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 }"] 149s 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 }'] 149s 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 }"] 149s Set sub_subject to space_group_symop 149s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 149s def SymEquiv (c,x,ciffile): 149s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 149s 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)) 149s 149s 149s return SymEquiv 149s 149s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 149s def SymLat (s,ciffile): 149s if s[0]==' ': 149s v = StarList([5,5,5]) 149s 149s else: 149s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 149s 149s SymLat = numpy.subtract(v,5) 149s 149s 149s return SymLat 149s 149s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 149s def AtomType (s,ciffile): 149s m = len( s) 149s n = 1 149s 149s if m>1 and s[1] not in '0123456789': 149s n = 2 149s 149s 149s if m>2 and s[2] in '+-': 149s n = 3 149s 149s 149s if m>3 and s[3] in '+-': 149s n = 4 149s 149s 149s AtomType = s[0:n] 149s 149s 149s return AtomType 149s 149s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 149s def SeitzFromJones (j,ciffile): 149s joneschrs = "123456xyz/,+- " 149s 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') 149s 149s axis = 0 149s 149s sign = 1 149s 149s inum = 0 149s 149s for i in range(0,numpy.subtract(len( j),1)+1,1): 149s c = j[i] 149s if c not in joneschrs: 149s print( 'illegal char in symmetry xyz') 149s 149s 149s if c==' ': 149s continue 149s 149s 149s if c==',': 149s axis = drel_runtime.aug_add(axis,1) 149s inum = 0 149s 149s sign = 1 149s 149s 149s elif c=='+': 149s sign = drel_runtime.drel_dot(+1,1) 149s 149s elif c=='-': 149s sign = drel_runtime.drel_dot(-1,1) 149s 149s elif c=='x': 149s s[axis,0] = sign 149s 149s elif c=='y': 149s s[axis,1] = sign 149s 149s elif c=='z': 149s s[axis,2] = sign 149s 149s else: 149s if inum==0: 149s m = int( c) 149s 149s if inum==1 and c!='/': 149s print( 'illegal num in symmetry xyz') 149s 149s 149s if inum==2: 149s n = int( c) 149s if n==5: 149s print( 'illegal translation in symmetry xyz') 149s 149s 149s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 149s 149s sign = 1 149s 149s 149s 149s inum = drel_runtime.aug_add(inum,1) 149s 149s 149s 149s 149s 149s SeitzFromJones = s 149s 149s 149s return SeitzFromJones 149s 149s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 149s def Symop (n,t,ciffile): 149s d = drel_runtime.drel_add(t,5) 149s 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])) 149s 149s 149s return Symop 149s 149s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 149s def Closest (v,w,ciffile): 149s d = numpy.subtract(v,w) 149s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 149s 149s Closest = list( [drel_runtime.drel_add(v,t),t]) 149s 149s 149s return Closest 149s 149s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 149s def SymKey (s,ciffile): 149s if s=='.': 149s n = 1 149s 149s else: 149s n = int( s[0]) 149s 149s SymKey = n 149s 149s 149s return SymKey 149s 149s _cell.volume: is_value False provide_value False value '635.3' 149s All recursive calls will set allow_defaults to False 149s Recursion watch: call stack: ['_cell.volume'] 149s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 149s Executing function for _cell.volume: 149s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 149s Aliases for _cell.vector_a: [] 149s Executing function for _cell.vector_a: 149s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 149s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 149s Executing function for _cell.orthogonal_matrix: 149s _cell.length_a: is_value False provide_value True value '11.520(12)' 149s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 149s Multiply 11.52 and 0.9998942911478927 151s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']. 151s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 151s Executing function for _cell.reciprocal_angle_gamma: 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 6.123233995736766e-17 and -0.014539825647274367 151s _cell.angle_gamma: is_value False provide_value True value '90.00000' 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 1.0 and 0.9998942911478927 151s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 151s Multiply 11.518782234023725 and 1.0 151s _cell.length_a: is_value False provide_value True value '11.520(12)' 151s Multiply -1 and 11.52 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply -11.52 and 0.9998942911478927 151s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 151s Multiply -11.518782234023725 and -1.6081226496766364e-16 151s _cell.length_b: is_value False provide_value True value '11.210(11)' 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s Multiply 11.21 and 1.0 151s _cell.length_a: is_value False provide_value True value '11.520(12)' 151s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 151s Multiply 11.52 and -0.014539825647274367 151s _cell.length_b: is_value False provide_value True value '11.210(11)' 151s _cell.angle_alpha: is_value False provide_value True value '90.00000' 151s Multiply 11.21 and 6.123233995736766e-17 151s _cell.length_c: is_value False provide_value True value '4.920(5)' 151s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 151s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 151s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 151s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 151s Aliases for _cell.vector_b: [] 151s Executing function for _cell.vector_b: 151s _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]] 151s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 151s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 151s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 151s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 151s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 151s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 151s Executing function for _cell.vector_c: 151s _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]] 151s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 151s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 151s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 151s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 151s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 151s Set _cell.volume to derived value 635.2977003095574 151s Result: 635.2977003095574 Target: '635.3' 151s CIF_CORE3.0.06 is a DDLm dictionary 151s Import mode All applied to following frames 152s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 152s COM_VAL1.4.05 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 152s TEMPL_ATTR1.4.08 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 152s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 152s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 152s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 152s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 152s Doing full dictionary initialisation 152s Target id: _refln.f_squared_calc 152s Target id: _space_group.crystal_system 152s Target id: geom_angle 152s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 152s dmin = ciffile['_geom.bond_distance_min'] 152s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for i in __loop_range1: 152s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 152s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range2 = range(len(ciffile[__pycitems[0]])) 152s for j in __loop_range2: 152s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 152s continue 152s 152s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 152s 152s d1 = numpy.linalg.norm( v1) 152s 152s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 152s continue 152s 152s 152s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 152s 152s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range3 = range(len(ciffile[__pycitems[0]])) 152s __loop_range3 = [a for a in __loop_range3 if a > j] 152s for k in __loop_range3: 152s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 152s continue 152s 152s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 152s 152s d2 = numpy.linalg.norm( v2) 152s 152s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 152s continue 152s 152s 152s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 152s 152s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 152s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 152s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 152s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 152s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 152s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 152s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 152s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 152s 152s 152s 152s 152s 152s 152s 152s 152s Target id: _model_site.radius_contact 152s Found explicit loop category alias: m for model_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_type 152s Target id: _cell.convert_uiso_to_uij 152s Found explicit loop category alias: c for cell 152s Target id: _atom_sites_cartn_transform.mat_33 152s Target id: _display_colour.rgb 152s Found explicit loop category alias: c for display_colour 152s Target id: _cell.vector_c 152s Target id: _cell.atomic_mass 152s Target id: _refln.form_factor_table 152s Found explicit loop category alias: r for refln 152s Target id: _cell.reciprocal_metric_tensor 152s Found explicit loop category alias: c for cell 152s Target id: _cell.vector_b 152s Target id: _atom_sites_fract_transform.matrix 152s Found explicit loop category alias: a for atom_sites_fract_transform 152s Target id: _refln.d_spacing 152s Target id: _model_site.radius_bond 152s Found explicit loop category alias: m for model_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_type 152s Target id: _space_group_symop.seitz_matrix 152s Target id: _atom_type_scat.cromer_mann_coeffs 152s Found explicit loop category alias: t for atom_type_scat 152s Target id: _cell.reciprocal_angle_beta 152s Found explicit loop category alias: c for cell 152s Target id: _geom_hbond.angle_dha 152s Found explicit loop category alias: a for geom_hbond 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _space_group.multiplicity 152s Target id: _atom_type_scat.hi_ang_fox_coeffs 152s Found explicit loop category alias: t for atom_type_scat 152s Target id: atom_type 152s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 152s typelist = list() 152s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_atom_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for __pi1 in __loop_range1: 152s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 152s if type not in typelist: 152s typelist = drel_runtime.aug_append(typelist,type) 152s 152s 152s 152s for type in copy(typelist): 152s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 152s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 152s 152s 152s 152s Target id: _refln.f_meas_su 152s Target id: _exptl_crystal.f_000 152s Target id: _cell.reciprocal_length_c 152s Target id: _cell.reciprocal_length_a 152s Target id: _atom_site.tensor_beta 152s Found explicit loop category alias: a for atom_site 152s Target id: _atom_sites_cartn_transform.mat_11 152s Target id: _atom_sites_cartn_transform.mat_22 152s Target id: _refln.phase_calc 152s Target id: _refine_ls.r_factor_all 152s Target id: _atom_site_aniso.type_symbol 152s Target id: _geom_hbond.distance_dh 152s Found explicit loop category alias: g for geom_hbond 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _atom_type_scat.dispersion 152s Found explicit loop category alias: s for atom_type_scat 152s Target id: _space_group_symop.rt 152s Target id: _exptl_crystal.density_diffrn 152s Target id: _geom_angle.value 152s Found explicit loop category alias: a for geom_angle 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _cell.reciprocal_vector_a 152s Found explicit loop category alias: c for cell 152s Target id: _atom_sites_cartn_transform.mat_23 152s Target id: _cell_measurement_refln.hkl 152s Found explicit loop category alias: c for cell_measurement_refln 152s Target id: _cell.vector_a 152s Target id: _refln.sin_theta_over_lambda 152s Found explicit loop category alias: r for refln 152s Target id: _refln.f_meas 152s Target id: _atom_site.site_symmetry_multiplicity 152s Found explicit loop category alias: a for atom_site 152s Target id: _cell.reciprocal_vector_c 152s Found explicit loop category alias: c for cell 152s Target id: geom_torsion 152s Syntax error at position 1410, line 20766 token =, value = 152s Surrounding text: .atom_site_label_1 = m1.label 152s .atom_site_label_2 *= m2.label 152s .atom_site_label_3 = m3.label 152s 152s Syntax error in method for geom_torsion; leaving as is 152s ("", 'SyntaxError()') 152s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 152s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 152s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 152s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 152s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 152s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 152s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 152s tok = call_errorfunc(self.errorfunc, errtoken, self) 152s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 152s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 152s r = errorfunc(token) 152s ^^^^^^^^^^^^^^^^ 152s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 152s raise SyntaxError 152s None 152s Target id: _cell.orthogonal_matrix 152s Found explicit loop category alias: c for cell 152s Target id: _geom_hbond.distance_ha 152s Found explicit loop category alias: g for geom_hbond 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _refln.a_meas 152s Target id: _atom_site_aniso.matrix_u 152s Found explicit loop category alias: a for atom_site_aniso 152s Target id: _refine_diff.density_min 152s Target id: _geom_bond.distance 152s Found explicit loop category alias: b for geom_bond 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _cell.metric_tensor 152s Found explicit loop category alias: c for cell 152s Target id: _geom_contact.distance 152s Found explicit loop category alias: c for geom_contact 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: model_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_type 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_type 152s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 152s atomlist = list() 152s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_atom_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for __pi1 in __loop_range1: 152s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 152s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 152s 152s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 152s 152s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 152s 152s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 152s 152s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 152s 152s 152s molelist = list() 152s dmin = ciffile['_geom.bond_distance_min'] 152s m = 0 152s n = 0 152s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 152s if m1!=0: 152s continue 152s 152s m = drel_runtime.aug_add(m,1) 152s 152s n = drel_runtime.aug_add(n,1) 152s 152s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 152s 152s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 152s 152s while True: 152s connect = "no" 152s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 152s if m2!=m: 152s continue 152s 152s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 152s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 152s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_space_group_symop.id'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range2 = range(len(ciffile[__pycitems[0]])) 152s for ns in __loop_range2: 152s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 152s bxyz,tran = Closest( axyz,a2,ciffile) 152s 152s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 152s 152s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 152s 152s if d>dmin and d %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for __pi1 in __loop_range1: 152s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 152s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 152s 152s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range2 = range(len(ciffile[__pycitems[0]])) 152s for __pi2 in __loop_range2: 152s if ciffile["_model_site.symop"][__pi2]!='1_555': 152s continue 152s 152s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 152s 152s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 152s 152s label = ciffile["_model_site.label"][__pi2] 152s 152s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_space_group_symop.id'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range3 = range(len(ciffile[__pycitems[0]])) 152s for ns in __loop_range3: 152s 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]) 152s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 152s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 152s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 152s tran = list( StarList([i,j,k])) 152s bxyz = drel_runtime.drel_add(axyz,tran) 152s 152s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 152s 152s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 152s 152s if dradc: 152s continue 152s 152s 152s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 152s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 152s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 152s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 152s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 152s 152s 152s 152s 152s 152s 152s 152s 152s 152s 152s 152s 152s Target id: _reflns.limit_max 152s Found explicit loop category alias: t for reflns 152s Target id: _diffrn_orient_matrix.ubij 152s Found explicit loop category alias: o for diffrn_orient_matrix 152s Target id: _atom_type_scat.dispersion_imag 152s Found explicit loop category alias: q for atom_type_scat 152s Target id: _cell.volume 152s Found explicit loop category alias: c for cell 152s Target id: _diffrn_reflns.limit_min 152s Found explicit loop category alias: t for diffrn_reflns 152s Target id: _atom_sites_cartn_transform.mat_12 152s Target id: _space_group_symop.id 152s Target id: _atom_sites_cartn_transform.vector 152s Target id: _exptl_crystal.colour 152s Target id: _refln.intensity_calc 152s Target id: _cell.reciprocal_vector_b 152s Found explicit loop category alias: c for cell 152s Target id: _space_group_symop.r 152s Target id: _geom_hbond.distance_da 152s Found explicit loop category alias: g for geom_hbond 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _refln.f_calc 152s Target id: geom_bond 152s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 152s dmin = ciffile['_geom.bond_distance_min'] 152s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range1 = range(len(ciffile[__pycitems[0]])) 152s for i in __loop_range1: 152s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 152s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 152s print('names in cat = %s' % repr(__pyallitems)) 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('names in cat -> %s' % repr(__pycitems)) 152s if len(__pycitems)==0: 152s __pydummy = ciffile['_model_site.label'] 152s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 152s print('After category creation, names in cat ->' + repr(__pycitems)) 152s 152s __loop_range2 = range(len(ciffile[__pycitems[0]])) 152s for j in __loop_range2: 152s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 152s continue 152s 152s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 152s 152s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 152s continue 152s 152s 152s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 152s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 152s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 152s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 152s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 152s 152s 152s 152s 152s 152s 152s Target id: _cell.reciprocal_angle_gamma 152s Found explicit loop category alias: c for cell 152s Target id: _cell.reciprocal_orthogonal_matrix 152s Target id: _atom_sites_cartn_transform.mat_31 152s Target id: _atom_site.fract_xyz 152s Found explicit loop category alias: a for atom_site 152s Target id: _atom_sites_cartn_transform.matrix 152s Target id: _refln.b_calc 152s 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 }'] 152s 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 }"] 152s 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 }"] 152s 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 }'] 152s 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 }"] 152s 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 }'] 152s 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 }"] 152s Set sub_subject to space_group_symop 152s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 152s def SymEquiv (c,x,ciffile): 152s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 152s 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)) 152s 152s 152s return SymEquiv 152s 152s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 152s def SymLat (s,ciffile): 152s if s[0]==' ': 152s v = StarList([5,5,5]) 152s 152s else: 152s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 152s 152s SymLat = numpy.subtract(v,5) 152s 152s 152s return SymLat 152s 152s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 152s def AtomType (s,ciffile): 152s m = len( s) 152s n = 1 152s 152s if m>1 and s[1] not in '0123456789': 152s n = 2 152s 152s 152s if m>2 and s[2] in '+-': 152s n = 3 152s 152s 152s if m>3 and s[3] in '+-': 152s n = 4 152s 152s 152s AtomType = s[0:n] 152s 152s 152s return AtomType 152s 152s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 152s def SeitzFromJones (j,ciffile): 152s joneschrs = "123456xyz/,+- " 152s 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') 152s 152s axis = 0 152s 152s sign = 1 152s 152s inum = 0 152s 152s for i in range(0,numpy.subtract(len( j),1)+1,1): 152s c = j[i] 152s if c not in joneschrs: 152s print( 'illegal char in symmetry xyz') 152s 152s 152s if c==' ': 152s continue 152s 152s 152s if c==',': 152s axis = drel_runtime.aug_add(axis,1) 152s inum = 0 152s 152s sign = 1 152s 152s 152s elif c=='+': 152s sign = drel_runtime.drel_dot(+1,1) 152s 152s elif c=='-': 152s sign = drel_runtime.drel_dot(-1,1) 152s 152s elif c=='x': 152s s[axis,0] = sign 152s 152s elif c=='y': 152s s[axis,1] = sign 152s 152s elif c=='z': 152s s[axis,2] = sign 152s 152s else: 152s if inum==0: 152s m = int( c) 152s 152s if inum==1 and c!='/': 152s print( 'illegal num in symmetry xyz') 152s 152s 152s if inum==2: 152s n = int( c) 152s if n==5: 152s print( 'illegal translation in symmetry xyz') 152s 152s 152s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 152s 152s sign = 1 152s 152s 152s 152s inum = drel_runtime.aug_add(inum,1) 152s 152s 152s 152s 152s 152s SeitzFromJones = s 152s 152s 152s return SeitzFromJones 154s . 154s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 154s def Symop (n,t,ciffile): 154s d = drel_runtime.drel_add(t,5) 154s 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])) 154s 154s 154s return Symop 154s 154s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 154s def Closest (v,w,ciffile): 154s d = numpy.subtract(v,w) 154s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 154s 154s Closest = list( [drel_runtime.drel_add(v,t),t]) 154s 154s 154s return Closest 154s 154s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 154s def SymKey (s,ciffile): 154s if s=='.': 154s n = 1 154s 154s else: 154s n = int( s[0]) 154s 154s SymKey = n 154s 154s 154s return SymKey 154s 154s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 154s All recursive calls will set allow_defaults to False 154s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 154s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 154s Executing function for _exptl_crystal.density_diffrn: 154s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 154s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 154s Executing function for _cell.atomic_mass: 154s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 154s names in cat -> ['_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real'] 154s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s Multiply 12.0 and 15.999 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s Multiply 28.0 and 12.011 154s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 154s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 154s Multiply 24.0 and 1.008 154s Set _cell.atomic_mass to derived value 552.488 154s Multiply 1.6605 and 552.488 154s _cell.volume: is_value False provide_value True value '635.3' 154s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 154s Result: 1.4440521391468601 Target: '1.444' 154s CIF_CORE3.0.06 is a DDLm dictionary 154s Import mode All applied to following frames 155s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 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.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 155s TEMPL_ATTR1.4.08 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.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 155s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 155s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 155s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 155s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 155s Doing full dictionary initialisation 155s Target id: _refln.f_squared_calc 155s Target id: _space_group.crystal_system 155s Target id: geom_angle 155s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 155s dmin = ciffile['_geom.bond_distance_min'] 155s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for i in __loop_range1: 155s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 155s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for j in __loop_range2: 155s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 155s continue 155s 155s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 155s 155s d1 = numpy.linalg.norm( v1) 155s 155s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 155s continue 155s 155s 155s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 155s 155s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range3 = range(len(ciffile[__pycitems[0]])) 155s __loop_range3 = [a for a in __loop_range3 if a > j] 155s for k in __loop_range3: 155s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 155s continue 155s 155s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 155s 155s d2 = numpy.linalg.norm( v2) 155s 155s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 155s continue 155s 155s 155s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 155s 155s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 155s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 155s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 155s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 155s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 155s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 155s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 155s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 155s 155s 155s 155s 155s 155s 155s 155s 155s Target id: _model_site.radius_contact 155s Found explicit loop category alias: m for model_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s Target id: _cell.convert_uiso_to_uij 155s Found explicit loop category alias: c for cell 155s Target id: _atom_sites_cartn_transform.mat_33 155s Target id: _display_colour.rgb 155s Found explicit loop category alias: c for display_colour 155s Target id: _cell.vector_c 155s Target id: _cell.atomic_mass 155s Target id: _refln.form_factor_table 155s Found explicit loop category alias: r for refln 155s Target id: _cell.reciprocal_metric_tensor 155s Found explicit loop category alias: c for cell 155s Target id: _cell.vector_b 155s Target id: _atom_sites_fract_transform.matrix 155s Found explicit loop category alias: a for atom_sites_fract_transform 155s Target id: _refln.d_spacing 155s Target id: _model_site.radius_bond 155s Found explicit loop category alias: m for model_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s Target id: _space_group_symop.seitz_matrix 155s Target id: _atom_type_scat.cromer_mann_coeffs 155s Found explicit loop category alias: t for atom_type_scat 155s Target id: _cell.reciprocal_angle_beta 155s Found explicit loop category alias: c for cell 155s Target id: _geom_hbond.angle_dha 155s Found explicit loop category alias: a for geom_hbond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _space_group.multiplicity 155s Target id: _atom_type_scat.hi_ang_fox_coeffs 155s Found explicit loop category alias: t for atom_type_scat 155s Target id: atom_type 155s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 155s typelist = list() 155s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_atom_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 155s if type not in typelist: 155s typelist = drel_runtime.aug_append(typelist,type) 155s 155s 155s 155s for type in copy(typelist): 155s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 155s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 155s 155s 155s 155s Target id: _refln.f_meas_su 155s Target id: _exptl_crystal.f_000 155s Target id: _cell.reciprocal_length_c 155s Target id: _cell.reciprocal_length_a 155s Target id: _atom_site.tensor_beta 155s Found explicit loop category alias: a for atom_site 155s Target id: _atom_sites_cartn_transform.mat_11 155s Target id: _atom_sites_cartn_transform.mat_22 155s Target id: _refln.phase_calc 155s Target id: _refine_ls.r_factor_all 155s Target id: _atom_site_aniso.type_symbol 155s Target id: _geom_hbond.distance_dh 155s Found explicit loop category alias: g for geom_hbond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _atom_type_scat.dispersion 155s Found explicit loop category alias: s for atom_type_scat 155s Target id: _space_group_symop.rt 155s Target id: _exptl_crystal.density_diffrn 155s Target id: _geom_angle.value 155s Found explicit loop category alias: a for geom_angle 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _cell.reciprocal_vector_a 155s Found explicit loop category alias: c for cell 155s Target id: _atom_sites_cartn_transform.mat_23 155s Target id: _cell_measurement_refln.hkl 155s Found explicit loop category alias: c for cell_measurement_refln 155s Target id: _cell.vector_a 155s Target id: _refln.sin_theta_over_lambda 155s Found explicit loop category alias: r for refln 155s Target id: _refln.f_meas 155s Target id: _atom_site.site_symmetry_multiplicity 155s Found explicit loop category alias: a for atom_site 155s Target id: _cell.reciprocal_vector_c 155s Found explicit loop category alias: c for cell 155s Target id: geom_torsion 155s Syntax error at position 1410, line 26820 token =, value = 155s Surrounding text: .atom_site_label_1 = m1.label 155s .atom_site_label_2 *= m2.label 155s .atom_site_label_3 = m3.label 155s 155s Syntax error in method for geom_torsion; leaving as is 155s ("", 'SyntaxError()') 155s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 155s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 155s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 155s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 155s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 155s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 155s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 155s tok = call_errorfunc(self.errorfunc, errtoken, self) 155s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 155s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 155s r = errorfunc(token) 155s ^^^^^^^^^^^^^^^^ 155s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 155s raise SyntaxError 155s None 155s Target id: _cell.orthogonal_matrix 155s Found explicit loop category alias: c for cell 155s Target id: _geom_hbond.distance_ha 155s Found explicit loop category alias: g for geom_hbond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _refln.a_meas 155s Target id: _atom_site_aniso.matrix_u 155s Found explicit loop category alias: a for atom_site_aniso 155s Target id: _refine_diff.density_min 155s Target id: _geom_bond.distance 155s Found explicit loop category alias: b for geom_bond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _cell.metric_tensor 155s Found explicit loop category alias: c for cell 155s Target id: _geom_contact.distance 155s Found explicit loop category alias: c for geom_contact 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: model_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 155s atomlist = list() 155s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_atom_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 155s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 155s 155s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 155s 155s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 155s 155s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 155s 155s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 155s 155s 155s molelist = list() 155s dmin = ciffile['_geom.bond_distance_min'] 155s m = 0 155s n = 0 155s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 155s if m1!=0: 155s continue 155s 155s m = drel_runtime.aug_add(m,1) 155s 155s n = drel_runtime.aug_add(n,1) 155s 155s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 155s 155s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 155s 155s while True: 155s connect = "no" 155s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 155s if m2!=m: 155s continue 155s 155s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 155s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 155s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_space_group_symop.id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for ns in __loop_range2: 155s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 155s bxyz,tran = Closest( axyz,a2,ciffile) 155s 155s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 155s 155s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 155s 155s if d>dmin and d %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 155s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 155s 155s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for __pi2 in __loop_range2: 155s if ciffile["_model_site.symop"][__pi2]!='1_555': 155s continue 155s 155s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 155s 155s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 155s 155s label = ciffile["_model_site.label"][__pi2] 155s 155s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_space_group_symop.id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range3 = range(len(ciffile[__pycitems[0]])) 155s for ns in __loop_range3: 155s 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]) 155s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 155s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 155s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 155s tran = list( StarList([i,j,k])) 155s bxyz = drel_runtime.drel_add(axyz,tran) 155s 155s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 155s 155s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 155s 155s if dradc: 155s continue 155s 155s 155s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 155s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 155s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 155s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 155s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 155s 155s 155s 155s 155s 155s 155s 155s 155s 155s 155s 155s 155s Target id: _reflns.limit_max 155s Found explicit loop category alias: t for reflns 155s Target id: _diffrn_orient_matrix.ubij 155s Found explicit loop category alias: o for diffrn_orient_matrix 155s Target id: _atom_type_scat.dispersion_imag 155s Found explicit loop category alias: q for atom_type_scat 155s Target id: _cell.volume 155s Found explicit loop category alias: c for cell 155s Target id: _diffrn_reflns.limit_min 155s Found explicit loop category alias: t for diffrn_reflns 155s Target id: _atom_sites_cartn_transform.mat_12 155s Target id: _space_group_symop.id 156s Target id: _atom_sites_cartn_transform.vector 156s Target id: _exptl_crystal.colour 156s Target id: _refln.intensity_calc 156s Target id: _cell.reciprocal_vector_b 156s Found explicit loop category alias: c for cell 156s Target id: _space_group_symop.r 156s Target id: _geom_hbond.distance_da 156s Found explicit loop category alias: g for geom_hbond 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _refln.f_calc 156s Target id: geom_bond 156s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 156s dmin = ciffile['_geom.bond_distance_min'] 156s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range1 = range(len(ciffile[__pycitems[0]])) 156s for i in __loop_range1: 156s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 156s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 156s print('names in cat = %s' % repr(__pyallitems)) 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_model_site.label'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range2 = range(len(ciffile[__pycitems[0]])) 156s for j in __loop_range2: 156s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 156s continue 156s 156s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 156s 156s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 156s continue 156s 156s 156s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 156s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 156s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 156s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 156s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 156s 156s 156s 156s 156s 156s 156s Target id: _cell.reciprocal_angle_gamma 156s Found explicit loop category alias: c for cell 156s Target id: _cell.reciprocal_orthogonal_matrix 156s Target id: _atom_sites_cartn_transform.mat_31 156s Target id: _atom_site.fract_xyz 156s Found explicit loop category alias: a for atom_site 156s Target id: _atom_sites_cartn_transform.matrix 156s Target id: _refln.b_calc 156s 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 }'] 156s 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 }"] 156s 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 }"] 156s 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 }'] 156s 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 }"] 156s 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 }'] 156s 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 }"] 156s Set sub_subject to space_group_symop 156s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 156s def SymEquiv (c,x,ciffile): 156s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 156s 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)) 156s 156s 156s return SymEquiv 156s 156s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 156s def SymLat (s,ciffile): 156s if s[0]==' ': 156s v = StarList([5,5,5]) 156s 156s else: 156s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 156s 156s SymLat = numpy.subtract(v,5) 156s 156s 156s return SymLat 156s 156s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 156s def AtomType (s,ciffile): 156s m = len( s) 156s n = 1 156s 156s if m>1 and s[1] not in '0123456789': 156s n = 2 156s 156s 156s if m>2 and s[2] in '+-': 156s n = 3 156s 156s 156s if m>3 and s[3] in '+-': 156s n = 4 156s 156s 156s AtomType = s[0:n] 156s 156s 156s return AtomType 156s 156s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 156s def SeitzFromJones (j,ciffile): 156s joneschrs = "123456xyz/,+- " 156s 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') 156s 156s axis = 0 156s 156s sign = 1 156s 156s inum = 0 156s 156s for i in range(0,numpy.subtract(len( j),1)+1,1): 156s c = j[i] 156s if c not in joneschrs: 156s print( 'illegal char in symmetry xyz') 156s 156s 156s if c==' ': 156s continue 156s 156s 156s if c==',': 156s axis = drel_runtime.aug_add(axis,1) 156s inum = 0 156s 156s sign = 1 156s 156s 156s elif c=='+': 156s sign = drel_runtime.drel_dot(+1,1) 156s 156s elif c=='-': 156s sign = drel_runtime.drel_dot(-1,1) 156s 156s elif c=='x': 156s s[axis,0] = sign 156s 156s elif c=='y': 156s s[axis,1] = sign 156s 156s elif c=='z': 156s s[axis,2] = sign 156s 156s else: 156s if inum==0: 156s m = int( c) 156s 156s if inum==1 and c!='/': 156s print( 'illegal num in symmetry xyz') 156s 156s 156s if inum==2: 156s n = int( c) 156s if n==5: 156s print( 'illegal translation in symmetry xyz') 156s 156s 156s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 156s 156s sign = 1 156s 156s 156s 156s inum = drel_runtime.aug_add(inum,1) 156s 156s 156s 156s 156s 156s SeitzFromJones = s 156s 156s 156s return SeitzFromJones 156s 156s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 156s def Symop (n,t,ciffile): 156s d = drel_runtime.drel_add(t,5) 156s 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])) 156s 156s 156s return Symop 156s 156s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 156s def Closest (v,w,ciffile): 156s d = numpy.subtract(v,w) 156s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 156s 156s Closest = list( [drel_runtime.drel_add(v,t),t]) 156s 156s 156s return Closest 156s 156s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 156s def SymKey (s,ciffile): 156s if s=='.': 156s n = 1 156s 156s else: 156s n = int( s[0]) 156s 156s SymKey = n 156s 156s 156s return SymKey 156s 156s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 156s All recursive calls will set allow_defaults to False 156s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 156s Aliases for _model_site.adp_eigen_system: [] 156s Executing function for _model_site.adp_eigen_system: 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 156s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 156s Executing function for _model_site.adp_matrix_beta: 156s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 156s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 156s Function passed variables 'o1' '1_555' 156s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 156s _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'] 156s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 156s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 156s Executing function for _space_group_symop.id: 156s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 156s Function passed variables 0 156s Function passed variables 1 156s Function passed variables 2 156s Function passed variables 3 156s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 156s _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'] 156s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 156s 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']} 156s Set _space_group_symop.id to derived value [1, 2, 3, 4] 156s Test key is [1, 2, 3, 4] 156s Getting packet for key 1 156s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 156s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 156s Keyed packet: ['+x,+y,+z', 1] 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 156s Aliases for _space_group_symop.R: [] 156s Executing function for _space_group_symop.R: 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 156s Aliases for _space_group_symop.seitz_matrix: [] 156s Executing function for _space_group_symop.seitz_matrix: 156s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 156s Function passed variables '+x,+y,+z' 156s Multiply 1 and 1 156s Multiply 1 and 1 156s Multiply 1 and 1 156s Function passed variables '1/2-x,1/2+y,-z' 156s Multiply 1 and 1 156s Multiply -1 and 1 156s Multiply 1 and 1 156s Multiply 1 and 1 156s Multiply -1 and 1 156s Function passed variables '-x,-y,-z' 156s Multiply -1 and 1 156s Multiply -1 and 1 156s Multiply -1 and 1 156s Function passed variables '1/2+x,1/2-y,+z' 156s Multiply 1 and 1 156s Multiply 1 and 1 156s Multiply 1 and 1 156s Multiply -1 and 1 156s Multiply 1 and 1 156s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz'] 156s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 156s Turning [1, 2, 3, 4] into string 156s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 156s 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']} 156s 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]]] 156s 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]] 156s 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]] 156s 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]] 156s 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]] 156s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz'] 156s _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]]] 156s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s 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']} 156s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 156s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 156s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 156s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 156s [0., 1., 0., 0.], 156s [0., 0., 1., 0.], 156s [0., 0., 0., 1.]]), array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]])] 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 156s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 156s Executing function for _atom_site.tensor_beta: 156s _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)'] 156s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 156s Function passed variables 'o1' 'uani' 0.035 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 156s Aliases for _atom_site_aniso.matrix_u: [] 156s Executing function for _atom_site_aniso.matrix_u: 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 156s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 156s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 156s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 156s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 156s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 156s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 156s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 156s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 156s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 156s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_11'] 156s _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)'] 156s _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]]] 156s 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']} 156s 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]]] 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 156s Aliases for _cell.convert_uij_to_betaij: [] 156s Executing function for _cell.convert_uij_to_betaij: 156s Multiply 1.4142 and 3.141592653589793 156s 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'] 156s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 156s Executing function for _cell.reciprocal_length_a: 156s 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'] 156s Aliases for _cell.reciprocal_vector_a: [] 156s Executing function for _cell.reciprocal_vector_a: 156s 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'] 156s Aliases for _cell.vector_b: [] 156s Executing function for _cell.vector_b: 156s 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'] 156s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 156s Executing function for _cell.orthogonal_matrix: 156s _cell.length_a: is_value False provide_value True value '11.520(12)' 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s Multiply 11.52 and 0.9998942911478927 156s 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'] 156s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 156s Executing function for _cell.reciprocal_angle_gamma: 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s Multiply 6.123233995736766e-17 and -0.014539825647274367 156s _cell.angle_gamma: is_value False provide_value True value '90.00000' 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s Multiply 1.0 and 0.9998942911478927 156s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 156s Multiply 11.518782234023725 and 1.0 156s _cell.length_a: is_value False provide_value True value '11.520(12)' 156s Multiply -1 and 11.52 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s Multiply -11.52 and 0.9998942911478927 156s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 156s Multiply -11.518782234023725 and -1.6081226496766364e-16 156s _cell.length_b: is_value False provide_value True value '11.210(11)' 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s Multiply 11.21 and 1.0 156s _cell.length_a: is_value False provide_value True value '11.520(12)' 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s Multiply 11.52 and -0.014539825647274367 156s _cell.length_b: is_value False provide_value True value '11.210(11)' 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s Multiply 11.21 and 6.123233995736766e-17 156s _cell.length_c: is_value False provide_value True value '4.920(5)' 156s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 156s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 156s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 156s 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'] 156s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 156s Executing function for _cell.vector_c: 156s _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]] 156s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 156s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 156s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 156s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 156s _cell.volume: is_value False provide_value True value '635.3' 156s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 156s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 156s 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'] 156s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 156s Executing function for _cell.reciprocal_length_b: 156s 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'] 156s Aliases for _cell.reciprocal_vector_b: [] 156s Executing function for _cell.reciprocal_vector_b: 156s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 156s 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'] 156s Aliases for _cell.vector_a: [] 156s Executing function for _cell.vector_a: 156s _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]] 156s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 156s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 156s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 156s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 156s _cell.volume: is_value False provide_value True value '635.3' 156s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 156s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 156s 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'] 156s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 156s Executing function for _cell.reciprocal_length_c: 156s 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'] 156s Aliases for _cell.reciprocal_vector_c: [] 156s Executing function for _cell.reciprocal_vector_c: 156s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 156s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 156s _cell.volume: is_value False provide_value True value '635.3' 156s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 156s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 156s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 156s [0. , 0.08920574, 0. ], 156s [0. , 0. , 0.20327278]]) 156s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Multiply matrix([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 156s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 156s [-0.00317061, 0.01307879, -0.00277429], 156s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'o2' 'uiso' 0.033 None 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 156s Aliases for _cell.convert_uiso_to_uij: [] 156s Executing function for _cell.convert_uiso_to_uij: 156s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 156s 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'] 156s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 156s Executing function for _cell.reciprocal_angle_beta: 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s _cell.angle_gamma: is_value False provide_value True value '90.00000' 156s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s _cell.angle_gamma: is_value False provide_value True value '90.00000' 156s Multiply 1.0 and 1.0 156s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 156s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 156s 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'] 156s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 156s Executing function for _cell.reciprocal_angle_alpha: 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s _cell.angle_gamma: is_value False provide_value True value '90.00000' 156s Multiply -0.014539825647274367 and 6.123233995736766e-17 156s _cell.angle_alpha: is_value False provide_value True value '90.00000' 156s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 156s _cell.angle_gamma: is_value False provide_value True value '90.00000' 156s Multiply 0.9998942911478927 and 1.0 156s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 156s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 156s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 156s 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]] 156s 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]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 156s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 156s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 156s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 156s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 156s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'o3' 'uani' 0.043 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 156s [-0.003, 0.033, -0.007], 156s [ 0.018, -0.007, 0.064]]) 156s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 156s [-0.00118898, 0.01307879, -0.00277429], 156s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c1' 'uani' 0.029 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 156s [ 0. , 0.036, -0.004], 156s [ 0.005, -0.004, 0.023]]) 156s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 156s [ 0. , 0.01426777, -0.00158531], 156s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c2' 'uani' 0.031 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 156s [ 0.003, 0.032, -0.007], 156s [ 0.003, -0.007, 0.035]]) 156s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 156s [ 0.00118898, 0.01268246, -0.00277429], 156s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c3' 'uani' 0.04 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 156s [ 0.011, 0.041, -0.01 ], 156s [ 0.003, -0.01 , 0.035]]) 156s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 156s [ 0.0043596 , 0.0162494 , -0.00396327], 156s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c4' 'uani' 0.045 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 156s [ 0.014, 0.034, -0.01 ], 156s [-0.006, -0.01 , 0.045]]) 156s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 156s [ 0.00554858, 0.01347511, -0.00396327], 156s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c5' 'uani' 0.045 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 156s [ 0.011, 0.042, -0.01 ], 156s [-0.002, -0.01 , 0.035]]) 156s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 156s [ 0.0043596 , 0.01664573, -0.00396327], 156s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c6' 'uani' 0.038 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 156s [ 0.003, 0.026, -0.005], 156s [-0.002, -0.005, 0.044]]) 156s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 156s [ 0.00118898, 0.0103045 , -0.00198163], 156s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Function passed variables 'c7' 'uani' 0.029 None 156s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 156s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 156s _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)'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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]]] 156s _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]] 156s Multiply array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 156s [ 0.005, 0.028, -0.002], 156s [ 0.006, -0.002, 0.031]]) 156s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 156s [ 0.00198163, 0.01109715, -0.00079265], 156s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 156s [0. , 0.39632687, 0. ], 156s [0. , 0. , 0.90310853]]) 156s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z'] 156s _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)'] 156s _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]]] 156s 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']} 156s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 156s _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'] 156s _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]]] 156s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 156s [-0.00122291, 0.00518347, -0.00250548], 156s [ 0.00592163, -0.00250548, 0.03507102]])] 156s Multiply array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 156s [-0.00122291, 0.00518347, -0.00250548], 156s [ 0.00592163, -0.00250548, 0.03507102]]) 156s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 156s Aliases for _space_group_symop.RT: [] 156s Executing function for _space_group_symop.RT: 156s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s Function passed variables array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]) 156s Function passed variables array([[-1., 0., 0.], 156s [ 0., 1., 0.], 156s [ 0., 0., -1.]]) 156s Function passed variables array([[-1., 0., 0.], 156s [ 0., -1., 0.], 156s [ 0., 0., -1.]]) 156s Function passed variables array([[ 1., 0., 0.], 156s [ 0., -1., 0.], 156s [ 0., 0., 1.]]) 156s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 156s _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]]] 156s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s 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']} 156s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 156s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 156s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 156s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 156s [0., 1., 0., 0.], 156s [0., 0., 1., 0.], 156s [0., 0., 0., 1.]]), array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]), array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]])] 156s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 156s [-0.00122291, 0.00518347, -0.00250548], 156s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]) 156s Function passed variables 'o2' '1_555' 156s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 156s _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'] 156s _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]]] 156s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 156s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 156s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 156s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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)'] 156s _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]]] 156s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 156s [-0.008, 0.031, -0.01 ], 156s [ 0.015, -0.01 , 0.04 ]])] 156s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 156s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 156s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 156s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 156s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 156s [0., 1., 0., 0.], 156s [0., 0., 1., 0.], 156s [0., 0., 0., 1.]]), array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]), array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]])] 156s Multiply array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 156s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 156s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 156s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 156s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 156s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 156s [0., 1., 0.], 156s [0., 0., 1.]]) 156s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 156s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 156s _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]]] 156s 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']} 156s 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]]] 156s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 156s _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]] 156s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 156s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 156s [-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]] 156s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 156s [-0.01370887, 0.05810675, -0.02808647], 156s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 156s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 156s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 156s Multiply 2 and 9.869604401089358 156s 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]] 158s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674.987914566007, 6.864145309220915e-16, 4.92]] 158s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 158s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 158s [-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]] 158s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 158s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 158s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 158s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 158s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 158s Multiply 2 and 9.869604401089358 158s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 158s _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]]] 158s _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]]] 158s 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']} 158s 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]]] 158s 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]]] 158s CIF_CORE3.0.06 is a DDLm dictionary 158s Import mode All applied to following frames 159s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 159s COM_VAL1.4.05 is a DDLm dictionary 159s Import mode All applied to following frames 159s [] 159s Loopable cats:[] 159s Expansion list:{} 159s Expansion cat/obj values: {} 159s Keys for categories{} 159s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 159s TEMPL_ATTR1.4.08 is a DDLm dictionary 159s Import mode All applied to following frames 159s [] 159s Loopable cats:[] 159s Expansion list:{} 159s Expansion cat/obj values: {} 159s Keys for categories{} 159s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 159s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 159s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 159s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 159s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 159s Doing full dictionary initialisation 159s Target id: _refln.f_squared_calc 159s Target id: _space_group.crystal_system 159s Target id: geom_angle 159s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 159s dmin = ciffile['_geom.bond_distance_min'] 159s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for i in __loop_range1: 159s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for j in __loop_range2: 159s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 159s continue 159s 159s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 159s 159s d1 = numpy.linalg.norm( v1) 159s 159s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 159s continue 159s 159s 159s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 159s 159s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s __loop_range3 = [a for a in __loop_range3 if a > j] 159s for k in __loop_range3: 159s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 159s continue 159s 159s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 159s 159s d2 = numpy.linalg.norm( v2) 159s 159s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 159s continue 159s 159s 159s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 159s 159s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 159s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 159s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 159s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 159s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 159s 159s 159s 159s 159s 159s 159s 159s 159s Target id: _model_site.radius_contact 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Target id: _cell.convert_uiso_to_uij 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_cartn_transform.mat_33 159s Target id: _display_colour.rgb 159s Found explicit loop category alias: c for display_colour 159s Target id: _cell.vector_c 159s Target id: _cell.atomic_mass 159s Target id: _refln.form_factor_table 159s Found explicit loop category alias: r for refln 159s Target id: _cell.reciprocal_metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _cell.vector_b 159s Target id: _atom_sites_fract_transform.matrix 159s Found explicit loop category alias: a for atom_sites_fract_transform 159s Target id: _refln.d_spacing 159s Target id: _model_site.radius_bond 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Target id: _space_group_symop.seitz_matrix 159s Target id: _atom_type_scat.cromer_mann_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: _cell.reciprocal_angle_beta 159s Found explicit loop category alias: c for cell 159s Target id: _geom_hbond.angle_dha 159s Found explicit loop category alias: a for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _space_group.multiplicity 159s Target id: _atom_type_scat.hi_ang_fox_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: atom_type 159s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 159s typelist = list() 159s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_atom_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 159s if type not in typelist: 159s typelist = drel_runtime.aug_append(typelist,type) 159s 159s 159s 159s for type in copy(typelist): 159s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 159s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 159s 159s 159s 159s Target id: _refln.f_meas_su 159s Target id: _exptl_crystal.f_000 159s Target id: _cell.reciprocal_length_c 159s Target id: _cell.reciprocal_length_a 159s Target id: _atom_site.tensor_beta 159s Found explicit loop category alias: a for atom_site 159s Target id: _atom_sites_cartn_transform.mat_11 159s Target id: _atom_sites_cartn_transform.mat_22 159s Target id: _refln.phase_calc 159s Target id: _refine_ls.r_factor_all 159s Target id: _atom_site_aniso.type_symbol 159s Target id: _geom_hbond.distance_dh 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _atom_type_scat.dispersion 159s Found explicit loop category alias: s for atom_type_scat 159s Target id: _space_group_symop.rt 159s Target id: _exptl_crystal.density_diffrn 159s Target id: _geom_angle.value 159s Found explicit loop category alias: a for geom_angle 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.reciprocal_vector_a 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_cartn_transform.mat_23 159s Target id: _cell_measurement_refln.hkl 159s Found explicit loop category alias: c for cell_measurement_refln 159s Target id: _cell.vector_a 159s Target id: _refln.sin_theta_over_lambda 159s Found explicit loop category alias: r for refln 159s Target id: _refln.f_meas 159s Target id: _atom_site.site_symmetry_multiplicity 159s Found explicit loop category alias: a for atom_site 159s Target id: _cell.reciprocal_vector_c 159s Found explicit loop category alias: c for cell 159s Target id: geom_torsion 159s Syntax error at position 1410, line 32874 token =, value = 159s Surrounding text: .atom_site_label_1 = m1.label 159s .atom_site_label_2 *= m2.label 159s .atom_site_label_3 = m3.label 159s 159s Syntax error in method for geom_torsion; leaving as is 159s ("", 'SyntaxError()') 159s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 159s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 159s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 159s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 159s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 159s tok = call_errorfunc(self.errorfunc, errtoken, self) 159s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 159s r = errorfunc(token) 159s ^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 159s raise SyntaxError 159s None 159s Target id: _cell.orthogonal_matrix 159s Found explicit loop category alias: c for cell 159s Target id: _geom_hbond.distance_ha 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _refln.a_meas 159s Target id: _atom_site_aniso.matrix_u 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _refine_diff.density_min 159s Target id: _geom_bond.distance 159s Found explicit loop category alias: b for geom_bond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _geom_contact.distance 159s Found explicit loop category alias: c for geom_contact 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 159s atomlist = list() 159s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_atom_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 159s 159s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 159s 159s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 159s 159s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 159s 159s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 159s 159s 159s molelist = list() 159s dmin = ciffile['_geom.bond_distance_min'] 159s m = 0 159s n = 0 159s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 159s if m1!=0: 159s continue 159s 159s m = drel_runtime.aug_add(m,1) 159s 159s n = drel_runtime.aug_add(n,1) 159s 159s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 159s 159s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 159s 159s while True: 159s connect = "no" 159s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 159s if m2!=m: 159s continue 159s 159s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 159s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_space_group_symop.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for ns in __loop_range2: 159s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 159s bxyz,tran = Closest( axyz,a2,ciffile) 159s 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 159s 159s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 159s 159s if d>dmin and d %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 159s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 159s 159s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s if ciffile["_model_site.symop"][__pi2]!='1_555': 159s continue 159s 159s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 159s 159s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 159s 159s label = ciffile["_model_site.label"][__pi2] 159s 159s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_space_group_symop.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s for ns in __loop_range3: 159s 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]) 159s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s tran = list( StarList([i,j,k])) 159s bxyz = drel_runtime.drel_add(axyz,tran) 159s 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 159s 159s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 159s 159s if dradc: 159s continue 159s 159s 159s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 159s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 159s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 159s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 159s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s Target id: _reflns.limit_max 159s Found explicit loop category alias: t for reflns 159s Target id: _diffrn_orient_matrix.ubij 159s Found explicit loop category alias: o for diffrn_orient_matrix 159s Target id: _atom_type_scat.dispersion_imag 159s Found explicit loop category alias: q for atom_type_scat 159s Target id: _cell.volume 159s Found explicit loop category alias: c for cell 159s Target id: _diffrn_reflns.limit_min 159s Found explicit loop category alias: t for diffrn_reflns 159s Target id: _atom_sites_cartn_transform.mat_12 159s Target id: _space_group_symop.id 159s Target id: _atom_sites_cartn_transform.vector 159s Target id: _exptl_crystal.colour 159s Target id: _refln.intensity_calc 159s Target id: _cell.reciprocal_vector_b 159s Found explicit loop category alias: c for cell 159s Target id: _space_group_symop.r 159s Target id: _geom_hbond.distance_da 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _refln.f_calc 159s Target id: geom_bond 159s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 159s dmin = ciffile['_geom.bond_distance_min'] 159s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for i in __loop_range1: 159s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for j in __loop_range2: 159s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 159s continue 159s 159s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 159s 159s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 159s continue 159s 159s 159s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 159s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 159s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 159s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 159s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 159s 159s 159s 159s 159s 159s 159s Target id: _cell.reciprocal_angle_gamma 159s Found explicit loop category alias: c for cell 159s Target id: _cell.reciprocal_orthogonal_matrix 159s Target id: _atom_sites_cartn_transform.mat_31 159s Target id: _atom_site.fract_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _atom_sites_cartn_transform.matrix 159s Target id: _refln.b_calc 159s 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 }'] 159s 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 }"] 159s 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 }"] 159s 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 }'] 159s 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 }"] 159s 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 }'] 159s 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 }"] 159s Set sub_subject to space_group_symop 159s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 159s def SymEquiv (c,x,ciffile): 159s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 159s 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)) 159s 159s 159s return SymEquiv 159s 159s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 159s def SymLat (s,ciffile): 159s if s[0]==' ': 159s v = StarList([5,5,5]) 159s 159s else: 159s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 159s 159s SymLat = numpy.subtract(v,5) 159s 159s 159s return SymLat 159s 159s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 159s def AtomType (s,ciffile): 159s m = len( s) 159s n = 1 159s 159s if m>1 and s[1] not in '0123456789': 159s n = 2 159s 159s 159s if m>2 and s[2] in '+-': 159s n = 3 159s 159s 159s if m>3 and s[3] in '+-': 159s n = 4 159s 159s 159s AtomType = s[0:n] 159s 159s 159s return AtomType 159s 159s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 159s def SeitzFromJones (j,ciffile): 159s joneschrs = "123456xyz/,+- " 159s 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') 159s 159s axis = 0 159s 159s sign = 1 159s 159s inum = 0 159s 159s for i in range(0,numpy.subtract(len( j),1)+1,1): 159s c = j[i] 159s if c not in joneschrs: 159s print( 'illegal char in symmetry xyz') 159s 159s 159s if c==' ': 159s continue 159s 159s 159s if c==',': 159s axis = drel_runtime.aug_add(axis,1) 159s inum = 0 159s 159s sign = 1 159s 159s 159s elif c=='+': 159s sign = drel_runtime.drel_dot(+1,1) 159s 159s elif c=='-': 159s sign = drel_runtime.drel_dot(-1,1) 159s 159s elif c=='x': 159s s[axis,0] = sign 159s 159s elif c=='y': 159s s[axis,1] = sign 159s 159s elif c=='z': 159s s[axis,2] = sign 159s 159s else: 159s if inum==0: 159s m = int( c) 159s 159s if inum==1 and c!='/': 159s print( 'illegal num in symmetry xyz') 159s 159s 159s if inum==2: 159s n = int( c) 159s if n==5: 159s print( 'illegal translation in symmetry xyz') 159s 159s 159s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 159s 159s sign = 1 159s 159s 159s 159s inum = drel_runtime.aug_add(inum,1) 159s 159s 159s 159s 159s 159s SeitzFromJones = s 159s 159s 159s return SeitzFromJones 161s . 161s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 161s def Symop (n,t,ciffile): 161s d = drel_runtime.drel_add(t,5) 161s 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])) 161s 161s 161s return Symop 161s 161s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 161s def Closest (v,w,ciffile): 161s d = numpy.subtract(v,w) 161s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 161s 161s Closest = list( [drel_runtime.drel_add(v,t),t]) 161s 161s 161s return Closest 161s 161s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 161s def SymKey (s,ciffile): 161s if s=='.': 161s n = 1 161s 161s else: 161s n = int( s[0]) 161s 161s SymKey = n 161s 161s 161s return SymKey 161s 161s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 161s Keyed packet: ['O', '0', '15.999', '12'] 161s All recursive calls will set allow_defaults to False 161s Recursion watch: call stack: ['_atom_type_scat.symbol'] 161s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 161s **Tried pullbacks, obtained for atom_type_scat {} 161s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 161s All recursive calls will set allow_defaults to True 161s Recursion watch: call stack: ['_atom_type_scat.symbol'] 161s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 161s **Tried pullbacks, obtained for atom_type_scat {} 161s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 161s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 161s All recursive calls will set allow_defaults to False 161s Recursion watch: call stack: ['_atom_type_scat.symbol'] 161s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 161s **Tried pullbacks, obtained for atom_type_scat {} 161s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 161s CIF_CORE3.0.06 is a DDLm dictionary 161s Import mode All applied to following frames 162s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 162s COM_VAL1.4.05 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:[] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{} 162s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 162s TEMPL_ATTR1.4.08 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:[] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{} 162s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 162s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 162s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 162s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 162s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 162s Doing full dictionary initialisation 162s Target id: _refln.f_squared_calc 162s Target id: _space_group.crystal_system 162s Target id: geom_angle 162s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d1 = numpy.linalg.norm( v1) 162s 162s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 162s 162s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s __loop_range3 = [a for a in __loop_range3 if a > j] 162s for k in __loop_range3: 162s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 162s continue 162s 162s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d2 = numpy.linalg.norm( v2) 162s 162s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 162s continue 162s 162s 162s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 162s 162s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 162s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 162s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _model_site.radius_contact 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _cell.convert_uiso_to_uij 162s Found explicit loop category alias: c for cell 162s Target id: _atom_sites_cartn_transform.mat_33 162s Target id: _display_colour.rgb 162s Found explicit loop category alias: c for display_colour 162s Target id: _cell.vector_c 162s Target id: _cell.atomic_mass 162s Target id: _refln.form_factor_table 162s Found explicit loop category alias: r for refln 162s Target id: _cell.reciprocal_metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _cell.vector_b 162s Target id: _atom_sites_fract_transform.matrix 162s Found explicit loop category alias: a for atom_sites_fract_transform 162s Target id: _refln.d_spacing 162s Target id: _model_site.radius_bond 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _space_group_symop.seitz_matrix 162s Target id: _atom_type_scat.cromer_mann_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: _cell.reciprocal_angle_beta 162s Found explicit loop category alias: c for cell 162s Target id: _geom_hbond.angle_dha 162s Found explicit loop category alias: a for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _space_group.multiplicity 162s Target id: _atom_type_scat.hi_ang_fox_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: atom_type 162s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 162s typelist = list() 162s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 162s if type not in typelist: 162s typelist = drel_runtime.aug_append(typelist,type) 162s 162s 162s 162s for type in copy(typelist): 162s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 162s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 162s 162s 162s 162s Target id: _refln.f_meas_su 162s Target id: _exptl_crystal.f_000 162s Target id: _cell.reciprocal_length_c 162s Target id: _cell.reciprocal_length_a 162s Target id: _atom_site.tensor_beta 162s Found explicit loop category alias: a for atom_site 162s Target id: _atom_sites_cartn_transform.mat_11 162s Target id: _atom_sites_cartn_transform.mat_22 162s Target id: _refln.phase_calc 162s Target id: _refine_ls.r_factor_all 162s Target id: _atom_site_aniso.type_symbol 162s Target id: _geom_hbond.distance_dh 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _atom_type_scat.dispersion 162s Found explicit loop category alias: s for atom_type_scat 162s Target id: _space_group_symop.rt 162s Target id: _exptl_crystal.density_diffrn 162s Target id: _geom_angle.value 162s Found explicit loop category alias: a for geom_angle 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _cell.reciprocal_vector_a 162s Found explicit loop category alias: c for cell 162s Target id: _atom_sites_cartn_transform.mat_23 162s Target id: _cell_measurement_refln.hkl 162s Found explicit loop category alias: c for cell_measurement_refln 162s Target id: _cell.vector_a 162s Target id: _refln.sin_theta_over_lambda 162s Found explicit loop category alias: r for refln 162s Target id: _refln.f_meas 162s Target id: _atom_site.site_symmetry_multiplicity 162s Found explicit loop category alias: a for atom_site 162s Target id: _cell.reciprocal_vector_c 162s Found explicit loop category alias: c for cell 162s Target id: geom_torsion 162s Syntax error at position 1410, line 38928 token =, value = 162s Surrounding text: .atom_site_label_1 = m1.label 162s .atom_site_label_2 *= m2.label 162s .atom_site_label_3 = m3.label 162s 162s Syntax error in method for geom_torsion; leaving as is 162s ("", 'SyntaxError()') 162s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 162s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 162s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 162s tok = call_errorfunc(self.errorfunc, errtoken, self) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 162s r = errorfunc(token) 162s ^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 162s raise SyntaxError 162s None 162s Target id: _cell.orthogonal_matrix 162s Found explicit loop category alias: c for cell 162s Target id: _geom_hbond.distance_ha 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _refln.a_meas 162s Target id: _atom_site_aniso.matrix_u 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: _refine_diff.density_min 162s Target id: _geom_bond.distance 162s Found explicit loop category alias: b for geom_bond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _cell.metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _geom_contact.distance 162s Found explicit loop category alias: c for geom_contact 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 162s atomlist = list() 162s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 162s 162s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 162s 162s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 162s 162s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 162s 162s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 162s 162s 162s molelist = list() 162s dmin = ciffile['_geom.bond_distance_min'] 162s m = 0 162s n = 0 162s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 162s if m1!=0: 162s continue 162s 162s m = drel_runtime.aug_add(m,1) 162s 162s n = drel_runtime.aug_add(n,1) 162s 162s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 162s 162s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 162s 162s while True: 162s connect = "no" 162s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 162s if m2!=m: 162s continue 162s 162s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 162s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range2: 162s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 162s bxyz,tran = Closest( axyz,a2,ciffile) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 162s 162s if d>dmin and d %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 162s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 162s 162s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for __pi2 in __loop_range2: 162s if ciffile["_model_site.symop"][__pi2]!='1_555': 162s continue 162s 162s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 162s 162s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 162s 162s label = ciffile["_model_site.label"][__pi2] 162s 162s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range3: 162s 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]) 162s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s tran = list( StarList([i,j,k])) 162s bxyz = drel_runtime.drel_add(axyz,tran) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 162s 162s if dradc: 162s continue 162s 162s 162s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 162s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _reflns.limit_max 162s Found explicit loop category alias: t for reflns 162s Target id: _diffrn_orient_matrix.ubij 162s Found explicit loop category alias: o for diffrn_orient_matrix 162s Target id: _atom_type_scat.dispersion_imag 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _cell.volume 162s Found explicit loop category alias: c for cell 162s Target id: _diffrn_reflns.limit_min 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _atom_sites_cartn_transform.mat_12 162s Target id: _space_group_symop.id 163s Target id: _atom_sites_cartn_transform.vector 163s Target id: _exptl_crystal.colour 163s Target id: _refln.intensity_calc 163s Target id: _cell.reciprocal_vector_b 163s Found explicit loop category alias: c for cell 163s Target id: _space_group_symop.r 163s Target id: _geom_hbond.distance_da 163s Found explicit loop category alias: g for geom_hbond 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Target id: _refln.f_calc 163s Target id: geom_bond 163s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 163s dmin = ciffile['_geom.bond_distance_min'] 163s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_model_site.label'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range1 = range(len(ciffile[__pycitems[0]])) 163s for i in __loop_range1: 163s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 163s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 163s print('names in cat = %s' % repr(__pyallitems)) 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('names in cat -> %s' % repr(__pycitems)) 163s if len(__pycitems)==0: 163s __pydummy = ciffile['_model_site.label'] 163s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 163s print('After category creation, names in cat ->' + repr(__pycitems)) 163s 163s __loop_range2 = range(len(ciffile[__pycitems[0]])) 163s for j in __loop_range2: 163s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 163s continue 163s 163s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 163s 163s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 163s continue 163s 163s 163s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 163s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 163s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 163s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 163s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 163s 163s 163s 163s 163s 163s 163s Target id: _cell.reciprocal_angle_gamma 163s Found explicit loop category alias: c for cell 163s Target id: _cell.reciprocal_orthogonal_matrix 163s Target id: _atom_sites_cartn_transform.mat_31 163s Target id: _atom_site.fract_xyz 163s Found explicit loop category alias: a for atom_site 163s Target id: _atom_sites_cartn_transform.matrix 163s Target id: _refln.b_calc 163s 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 }'] 163s 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 }"] 163s 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 }"] 163s 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 }'] 163s 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 }"] 163s 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 }'] 163s 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 }"] 163s Set sub_subject to space_group_symop 163s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 163s def SymEquiv (c,x,ciffile): 163s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 163s 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)) 163s 163s 163s return SymEquiv 163s 163s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 163s def SymLat (s,ciffile): 163s if s[0]==' ': 163s v = StarList([5,5,5]) 163s 163s else: 163s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 163s 163s SymLat = numpy.subtract(v,5) 163s 163s 163s return SymLat 163s 163s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 163s def AtomType (s,ciffile): 163s m = len( s) 163s n = 1 163s 163s if m>1 and s[1] not in '0123456789': 163s n = 2 163s 163s 163s if m>2 and s[2] in '+-': 163s n = 3 163s 163s 163s if m>3 and s[3] in '+-': 163s n = 4 163s 163s 163s AtomType = s[0:n] 163s 163s 163s return AtomType 163s 163s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 163s def SeitzFromJones (j,ciffile): 163s joneschrs = "123456xyz/,+- " 163s 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') 163s 163s axis = 0 163s 163s sign = 1 163s 163s inum = 0 163s 163s for i in range(0,numpy.subtract(len( j),1)+1,1): 163s c = j[i] 163s if c not in joneschrs: 163s print( 'illegal char in symmetry xyz') 163s 163s 163s if c==' ': 163s continue 163s 163s 163s if c==',': 163s axis = drel_runtime.aug_add(axis,1) 163s inum = 0 163s 163s sign = 1 163s 163s 163s elif c=='+': 163s sign = drel_runtime.drel_dot(+1,1) 163s 163s elif c=='-': 163s sign = drel_runtime.drel_dot(-1,1) 163s 163s elif c=='x': 163s s[axis,0] = sign 163s 163s elif c=='y': 163s s[axis,1] = sign 163s 163s elif c=='z': 163s s[axis,2] = sign 163s 163s else: 163s if inum==0: 163s m = int( c) 163s 163s if inum==1 and c!='/': 163s print( 'illegal num in symmetry xyz') 163s 163s 163s if inum==2: 163s n = int( c) 163s if n==5: 163s print( 'illegal translation in symmetry xyz') 163s 163s 163s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 163s 163s sign = 1 163s 163s 163s 163s inum = drel_runtime.aug_add(inum,1) 163s 163s 163s 163s 163s 163s SeitzFromJones = s 163s 163s 163s return SeitzFromJones 163s 163s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 163s def Symop (n,t,ciffile): 163s d = drel_runtime.drel_add(t,5) 163s 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])) 163s 163s 163s return Symop 163s 163s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 163s def Closest (v,w,ciffile): 163s d = numpy.subtract(v,w) 163s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 163s 163s Closest = list( [drel_runtime.drel_add(v,t),t]) 163s 163s 163s return Closest 163s 163s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 163s def SymKey (s,ciffile): 163s if s=='.': 163s n = 1 163s 163s else: 163s n = int( s[0]) 163s 163s SymKey = n 163s 163s 163s return SymKey 163s 163s All recursive calls will set allow_defaults to False 163s Recursion watch: call stack: ['_refln.F_calc'] 163s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 163s Executing function for _refln.f_calc: 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 163s Aliases for _refln.f_complex: [] 163s Executing function for _refln.f_complex: 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 163s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 163s Executing function for _refln.hkl: 163s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 163s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 163s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 163s Function passed variables 0 0 3 163s Function passed variables 0 1 1 163s Function passed variables 1 1 1 163s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_h', '_refln.index_l', '_refln.index_k'] 163s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 163s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 163s 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']} 163s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 163s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 163s Executing function for _refln.form_factor_table: 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 163s 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'])] 163s Executing function for _refln.sin_theta_over_lambda: 163s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 163s Function passed variables array([0, 0, 3]) 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 163s Aliases for _cell.reciprocal_metric_tensor: [] 163s Executing function for _cell.reciprocal_metric_tensor: 163s 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'] 163s Aliases for _cell.reciprocal_vector_a: [] 163s Executing function for _cell.reciprocal_vector_a: 163s 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'] 163s Aliases for _cell.vector_b: [] 163s Executing function for _cell.vector_b: 163s 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'] 163s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 163s Executing function for _cell.orthogonal_matrix: 163s _cell.length_a: is_value False provide_value True value '11.520(12)' 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s Multiply 11.52 and 0.9998942911478927 163s 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'] 163s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 163s Executing function for _cell.reciprocal_angle_gamma: 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s Multiply 6.123233995736766e-17 and -0.014539825647274367 163s _cell.angle_gamma: is_value False provide_value True value '90.00000' 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s Multiply 1.0 and 0.9998942911478927 163s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 163s Multiply 11.518782234023725 and 1.0 163s _cell.length_a: is_value False provide_value True value '11.520(12)' 163s Multiply -1 and 11.52 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s Multiply -11.52 and 0.9998942911478927 163s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 163s Multiply -11.518782234023725 and -1.6081226496766364e-16 163s _cell.length_b: is_value False provide_value True value '11.210(11)' 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s Multiply 11.21 and 1.0 163s _cell.length_a: is_value False provide_value True value '11.520(12)' 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s Multiply 11.52 and -0.014539825647274367 163s _cell.length_b: is_value False provide_value True value '11.210(11)' 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s Multiply 11.21 and 6.123233995736766e-17 163s _cell.length_c: is_value False provide_value True value '4.920(5)' 163s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 163s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 163s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 163s 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'] 163s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 163s Executing function for _cell.vector_c: 163s _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]] 163s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 163s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 163s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 163s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 163s _cell.volume: is_value False provide_value True value '635.3' 163s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 163s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 163s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 163s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 163s 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'] 163s Aliases for _cell.reciprocal_vector_b: [] 163s Executing function for _cell.reciprocal_vector_b: 163s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 163s 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'] 163s Aliases for _cell.vector_a: [] 163s Executing function for _cell.vector_a: 163s _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]] 163s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 163s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 163s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 163s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 163s _cell.volume: is_value False provide_value True value '635.3' 163s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 163s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 163s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 163s 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'] 163s Aliases for _cell.reciprocal_vector_c: [] 163s Executing function for _cell.reciprocal_vector_c: 163s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 163s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 163s _cell.volume: is_value False provide_value True value '635.3' 163s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 163s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 163s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 163s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 163s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 163s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 163s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 163s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 163s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 163s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 163s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 163s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 163s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 163s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 163s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 163s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 163s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 163s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 163s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 163s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 163s 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]] 163s 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]] 163s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 163s Function passed variables array([0, 1, 1]) 163s _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]] 163s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 163s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 163s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 163s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 163s Function passed variables array([1, 1, 1]) 163s _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]] 163s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 163s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 163s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 163s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 163s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 163s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 163s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 163s 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']} 163s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 163s Function passed variables 0.30490917676688184 163s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 163s names in cat -> ['_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real'] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 163s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 163s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 163s Derivation of _diffrn_radiation.probe failed, None returned 163s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 163s Derivation of _refln.form_factor_table failed, None returned 163s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 163s Derivation of _refln.f_complex failed, None returned 163s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 163s All recursive calls will set allow_defaults to True 163s Recursion watch: call stack: ['_refln.F_calc'] 163s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 163s Executing function for _refln.f_calc: 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 163s Aliases for _refln.f_complex: [] 163s Executing function for _refln.f_complex: 163s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 163s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 163s Executing function for _refln.form_factor_table: 163s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 163s Function passed variables 0.30490917676688184 163s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 163s names in cat -> ['_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real'] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 163s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 163s Set _diffrn_radiation.probe to derived value 'x-ray' 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 163s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 163s Executing function for _atom_type_scat.cromer_mann_coeffs: 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_c: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s 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']} 163s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_a1: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s 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']} 163s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_b1: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s 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']} 163s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_a2: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s 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']} 163s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_b2: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s 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']} 163s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_a3: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s 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']} 163s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_b3: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s 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']} 163s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_a4: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s 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']} 163s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 163s 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'] 163s Aliases for _atom_type_scat.cromer_mann_b4: [] 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 163s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s 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']} 163s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 163s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 163s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 163s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 163s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _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]] 163s 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']} 163s 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]] 163s Multiply -1 and 13.2771 163s Multiply -13.2771 and 0.30490917676688184 163s Multiply -4.048309630851567 and 0.30490917676688184 163s Multiply 3.0485 and 0.29101898981592705 163s Multiply -1 and 5.7011 163s Multiply -5.7011 and 0.30490917676688184 163s Multiply -1.7383177076656702 and 0.30490917676688184 163s Multiply 2.2868 and 0.588587887901539 163s Multiply -1 and 0.3239 163s Multiply -0.3239 and 0.30490917676688184 163s Multiply -0.09876008235479304 and 0.30490917676688184 163s Multiply 1.5463 and 0.9703360197013864 163s Multiply -1 and 32.9089 163s Multiply -32.9089 and 0.30490917676688184 163s Multiply -10.034225607303638 and 0.30490917676688184 163s Multiply 0.867 and 0.04690985632547541 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 20.8439 163s Multiply -20.8439 and 0.30490917676688184 163s Multiply -6.355496389611209 and 0.30490917676688184 163s Multiply 2.31 and 0.1440133648720739 163s Multiply -1 and 10.2075 163s Multiply -10.2075 and 0.30490917676688184 163s Multiply -3.112360421847946 and 0.30490917676688184 163s Multiply 1.02 and 0.3871328922666993 163s Multiply -1 and 0.5687 163s Multiply -0.5687 and 0.30490917676688184 163s Multiply -0.1734018488273257 and 0.30490917676688184 163s Multiply 1.5886 and 0.9485015883890924 163s Multiply -1 and 51.6512 163s Multiply -51.6512 and 0.30490917676688184 163s Multiply -15.748924871021568 and 0.30490917676688184 163s Multiply 0.865 and 0.00821337203135163 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 10.5109 163s Multiply -10.5109 and 0.30490917676688184 163s Multiply -3.2048698660790182 and 0.30490917676688184 163s Multiply 0.493002 and 0.3763656132000125 163s Multiply -1 and 26.1257 163s Multiply -26.1257 and 0.30490917676688184 163s Multiply -7.965965679458525 and 0.30490917676688184 163s Multiply 0.322912 and 0.0881340756126474 163s Multiply -1 and 3.14236 163s Multiply -3.14236 and 0.30490917676688184 163s Multiply -0.9581344007051789 and 0.30490917676688184 163s Multiply 0.140191 and 0.7466610304373589 163s Multiply -1 and 57.7997 163s Multiply -57.7997 and 0.30490917676688184 163s Multiply -17.62365894437274 and 0.30490917676688184 163s Multiply 0.04081 and 0.004637335421289795 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Function passed variables 0.11099266814183358 163s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 163s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real'] 163s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 13.2771 163s Multiply -13.2771 and 0.11099266814183358 163s Multiply -1.4736607541859386 and 0.11099266814183358 163s Multiply 3.0485 and 0.8491108472655889 163s Multiply -1 and 5.7011 163s Multiply -5.7011 and 0.11099266814183358 163s Multiply -0.6327803003434074 and 0.11099266814183358 163s Multiply 2.2868 and 0.9321756896230838 163s Multiply -1 and 0.3239 163s Multiply -0.3239 and 0.11099266814183358 163s Multiply -0.035950525211139894 and 0.11099266814183358 163s Multiply 1.5463 and 0.9960177057338953 163s Multiply -1 and 32.9089 163s Multiply -32.9089 and 0.11099266814183358 163s Multiply -3.6526466166127873 and 0.11099266814183358 163s Multiply 0.867 and 0.6666987436723893 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 20.8439 163s Multiply -20.8439 and 0.11099266814183358 163s Multiply -2.313520075481565 and 0.11099266814183358 163s Multiply 2.31 and 0.7735354603668174 163s Multiply -1 and 10.2075 163s Multiply -10.2075 and 0.11099266814183358 163s Multiply -1.1329576600577662 and 0.11099266814183358 163s Multiply 1.02 and 0.8818352837078964 163s Multiply -1 and 0.5687 163s Multiply -0.5687 and 0.11099266814183358 163s Multiply -0.06312153037226076 and 0.11099266814183358 163s Multiply 1.5886 and 0.9930184579202513 163s Multiply -1 and 51.6512 163s Multiply -51.6512 and 0.11099266814183358 163s Multiply -5.732904500727475 and 0.11099266814183358 163s Multiply 0.865 and 0.5292415332474727 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 10.5109 163s Multiply -10.5109 and 0.11099266814183358 163s Multiply -1.1666328355719984 and 0.11099266814183358 163s Multiply 0.493002 and 0.8785454022227172 163s Multiply -1 and 26.1257 163s Multiply -26.1257 and 0.11099266814183358 163s Multiply -2.8997611500731013 and 0.11099266814183358 163s Multiply 0.322912 and 0.7248052890535747 163s Multiply -1 and 3.14236 163s Multiply -3.14236 and 0.11099266814183358 163s Multiply -0.34877892066217214 and 0.11099266814183358 163s Multiply 0.140191 and 0.9620278265607721 163s Multiply -1 and 57.7997 163s Multiply -57.7997 and 0.11099266814183358 163s Multiply -6.4153429207975385 and 0.11099266814183358 163s Multiply 0.04081 and 0.49063440175116674 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Function passed variables 0.11971570659257974 163s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 163s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real'] 163s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 13.2771 163s Multiply -13.2771 and 0.11971570659257974 163s Multiply -1.5894774080003407 and 0.11971570659257974 163s Multiply 3.0485 and 0.8267231443789187 163s Multiply -1 and 5.7011 163s Multiply -5.7011 and 0.11971570659257974 163s Multiply -0.6825112148549564 and 0.11971570659257974 163s Multiply 2.2868 and 0.9215416430914565 163s Multiply -1 and 0.3239 163s Multiply -0.3239 and 0.11971570659257974 163s Multiply -0.03877591736533658 and 0.11971570659257974 163s Multiply 1.5463 and 0.9953686714839597 163s Multiply -1 and 32.9089 163s Multiply -32.9089 and 0.11971570659257974 163s Multiply -3.9397122166845477 and 0.11971570659257974 163s Multiply 0.867 and 0.6239747152965281 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 20.8439 163s Multiply -20.8439 and 0.11971570659257974 163s Multiply -2.495342216645073 and 0.11971570659257974 163s Multiply 2.31 and 0.7417584286682923 163s Multiply -1 and 10.2075 163s Multiply -10.2075 and 0.11971570659257974 163s Multiply -1.2219980750437576 and 0.11971570659257974 163s Multiply 1.02 and 0.8639050923674326 163s Multiply -1 and 0.5687 163s Multiply -0.5687 and 0.11971570659257974 163s Multiply -0.0680823223392001 and 0.11971570659257974 163s Multiply 1.5886 and 0.9918826021322389 163s Multiply -1 and 51.6512 163s Multiply -51.6512 and 0.11971570659257974 163s Multiply -6.183459904354655 and 0.11971570659257974 163s Multiply 0.865 and 0.4769911834315142 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 163s _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]] 163s Multiply -1 and 10.5109 163s Multiply -10.5109 and 0.11971570659257974 163s Multiply -1.2583198204239463 and 0.11971570659257974 163s Multiply 0.493002 and 0.8601567435315477 163s Multiply -1 and 26.1257 163s Multiply -26.1257 and 0.11971570659257974 163s Multiply -3.1276566357257605 and 0.11971570659257974 163s Multiply 0.322912 and 0.6876814038335244 163s Multiply -1 and 3.14236 163s Multiply -3.14236 and 0.11971570659257974 163s Multiply -0.37618984776825887 and 0.11971570659257974 163s Multiply 0.140191 and 0.9559632257698577 163s Multiply -1 and 57.7997 163s Multiply -57.7997 and 0.11971570659257974 163s Multiply -6.919531926339132 and 0.11971570659257974 163s Multiply 0.04081 and 0.43675772011205416 163s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 163s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 163s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 163s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 163s 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']} 163s 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}] 163s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 163s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 163s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13'] 163s _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)'] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 163s 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'])] 163s Executing function for _atom_site.site_symmetry_multiplicity: 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 163s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 163s Executing function for _atom_site.fract_xyz: 163s _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)'] 163s _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)'] 163s _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)'] 163s Function passed variables 0.5505 0.6374 0.1605 163s Function passed variables 0.4009 0.5162 0.229 163s Function passed variables 0.2501 0.5707 0.6014 163s Function passed variables 0.417 0.693 0.4954 163s Function passed variables 0.3145 0.6704 0.6425 163s Function passed variables 0.2789 0.7488 0.8378 163s Function passed variables 0.3417 0.8529 0.8859 163s Function passed variables 0.4445 0.8778 0.7425 163s Function passed variables 0.4797 0.7975 0.5487 163s Function passed variables 0.4549 0.6092 0.2873 163s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z'] 163s _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)'] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s 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']} 163s 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]] 163s Function passed variables [0.5505, 0.6374, 0.1605] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.operation_xyz'] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 163s 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'] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 163s Aliases for _space_group_symop.r: [] 163s Executing function for _space_group_symop.r: 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 163s Aliases for _space_group_symop.seitz_matrix: [] 163s Executing function for _space_group_symop.seitz_matrix: 163s 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'] 163s 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'] 163s Function passed variables '+x,+y,+z' 163s Multiply 1 and 1 163s Multiply 1 and 1 163s Multiply 1 and 1 163s Function passed variables '1/2-x,1/2+y,-z' 163s Multiply 1 and 1 163s Multiply -1 and 1 163s Multiply 1 and 1 163s Multiply 1 and 1 163s Multiply -1 and 1 163s Function passed variables '-x,-y,-z' 163s Multiply -1 and 1 163s Multiply -1 and 1 163s Multiply -1 and 1 163s Function passed variables '1/2+x,1/2-y,+z' 163s Multiply 1 and 1 163s Multiply 1 and 1 163s Multiply 1 and 1 163s Multiply -1 and 1 163s Multiply 1 and 1 163s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 163s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s 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']} 163s 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]]] 163s 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]] 163s 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]] 163s 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]] 163s 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]] 163s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 163s _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]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s 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']} 163s 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]]] 163s 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] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 163s Aliases for _space_group_symop.t: [] 163s Executing function for _space_group_symop.t: 163s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Function passed variables array([[1., 0., 0., 0.], 163s [0., 1., 0., 0.], 163s [0., 0., 1., 0.], 163s [0., 0., 0., 1.]]) 163s Function passed variables array([[-1. , 0. , 0. , 0.5], 163s [ 0. , 1. , 0. , 0.5], 163s [ 0. , 0. , -1. , 0. ], 163s [ 0. , 0. , 0. , 1. ]]) 163s Function passed variables array([[-1., 0., 0., 0.], 163s [ 0., -1., 0., 0.], 163s [ 0., 0., -1., 0.], 163s [ 0., 0., 0., 1.]]) 163s Function passed variables array([[ 1. , 0. , 0. , 0.5], 163s [ 0. , -1. , 0. , 0.5], 163s [ 0. , 0. , 1. , 0. ], 163s [ 0. , 0. , 0. , 1. ]]) 163s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 163s _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]]] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s 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']} 163s 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]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 163s Aliases for _space_group.multiplicity: [] 163s Executing function for _space_group.multiplicity: 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Set _space_group.multiplicity to derived value 4 163s Function passed variables [0.4009, 0.5162, 0.229] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.2501, 0.5707, 0.6014] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.417, 0.693, 0.4954] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.3145, 0.6704, 0.6425] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.2789, 0.7488, 0.8378] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.3417, 0.8529, 0.8859] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.4445, 0.8778, 0.7425] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.4797, 0.7975, 0.5487] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables [0.4549, 0.6092, 0.2873] 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.fract_xyz'] 163s _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)'] 163s _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] 163s 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']} 163s 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] 163s _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'] 163s Multiply 4.0 and 1.0 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 163s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 163s Executing function for _atom_site.type_symbol: 163s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s Function passed variables 'o1' 163s Function passed variables 'o2' 163s Function passed variables 'o3' 163s Function passed variables 'c1' 163s Function passed variables 'c2' 163s Function passed variables 'c3' 163s Function passed variables 'c4' 163s Function passed variables 'c5' 163s Function passed variables 'c6' 163s Function passed variables 'c7' 163s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.fract_xyz'] 163s _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)'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s 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']} 163s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s 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]] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 163s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 163s Executing function for _atom_type_scat.dispersion: 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s Function passed variables 0.047 0.032 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 163s Aliases for _reflns.apply_dispersion_to_fcalc: [] 163s **Tried pullbacks, obtained for reflns {} 163s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 163s Function passed variables 0.017 0.009 163s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 163s Function passed variables 0.0 0.0 163s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 163s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 163s Turning [0.2508, 0.2156, 0.003038] into string 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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']} 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (4.072055605205534+0.032j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 163s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 163s Executing function for _atom_site.tensor_beta: 163s _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)'] 163s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 163s Function passed variables 'o1' 'uani' 0.035 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 163s Aliases for _atom_site_aniso.matrix_u: [] 163s Executing function for _atom_site_aniso.matrix_u: 163s _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)'] 163s _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)'] 163s _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)'] 163s _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)'] 163s _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)'] 163s _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)'] 163s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 163s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 163s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 163s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 163s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 163s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 163s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 163s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 163s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 163s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 163s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_11'] 163s _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)'] 163s _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]]] 163s 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']} 163s 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]]] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 163s Aliases for _cell.convert_uij_to_betaij: [] 163s Executing function for _cell.convert_uij_to_betaij: 163s Multiply 1.4142 and 3.141592653589793 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 163s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 163s Executing function for _cell.reciprocal_length_a: 163s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 163s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 163s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 163s Executing function for _cell.reciprocal_length_b: 163s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 163s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 163s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 163s Executing function for _cell.reciprocal_length_c: 163s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 163s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 163s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 163s [0. , 0.08920574, 0. ], 163s [0. , 0. , 0.20327278]]) 163s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Multiply matrix([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 163s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 163s [-0.00317061, 0.01307879, -0.00277429], 163s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'o2' 'uiso' 0.033 None 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 163s Aliases for _cell.convert_uiso_to_uij: [] 163s Executing function for _cell.convert_uiso_to_uij: 163s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 163s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 163s Executing function for _cell.reciprocal_angle_beta: 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s _cell.angle_gamma: is_value False provide_value True value '90.00000' 163s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s _cell.angle_gamma: is_value False provide_value True value '90.00000' 163s Multiply 1.0 and 1.0 163s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 163s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 163s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 163s Executing function for _cell.reciprocal_angle_alpha: 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s _cell.angle_gamma: is_value False provide_value True value '90.00000' 163s Multiply -0.014539825647274367 and 6.123233995736766e-17 163s _cell.angle_alpha: is_value False provide_value True value '90.00000' 163s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 163s _cell.angle_gamma: is_value False provide_value True value '90.00000' 163s Multiply 0.9998942911478927 and 1.0 163s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 163s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 163s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 163s 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]] 163s 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]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 163s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 163s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 163s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 163s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 163s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'o3' 'uani' 0.043 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 163s [-0.003, 0.033, -0.007], 163s [ 0.018, -0.007, 0.064]]) 163s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 163s [-0.00118898, 0.01307879, -0.00277429], 163s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c1' 'uani' 0.029 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 163s [ 0. , 0.036, -0.004], 163s [ 0.005, -0.004, 0.023]]) 163s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 163s [ 0. , 0.01426777, -0.00158531], 163s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c2' 'uani' 0.031 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 163s [ 0.003, 0.032, -0.007], 163s [ 0.003, -0.007, 0.035]]) 163s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 163s [ 0.00118898, 0.01268246, -0.00277429], 163s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c3' 'uani' 0.04 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 163s [ 0.011, 0.041, -0.01 ], 163s [ 0.003, -0.01 , 0.035]]) 163s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 163s [ 0.0043596 , 0.0162494 , -0.00396327], 163s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c4' 'uani' 0.045 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 163s [ 0.014, 0.034, -0.01 ], 163s [-0.006, -0.01 , 0.045]]) 163s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 163s [ 0.00554858, 0.01347511, -0.00396327], 163s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c5' 'uani' 0.045 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 163s [ 0.011, 0.042, -0.01 ], 163s [-0.002, -0.01 , 0.035]]) 163s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 163s [ 0.0043596 , 0.01664573, -0.00396327], 163s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c6' 'uani' 0.038 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 163s [ 0.003, 0.026, -0.005], 163s [-0.002, -0.005, 0.044]]) 163s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 163s [ 0.00118898, 0.0103045 , -0.00198163], 163s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Function passed variables 'c7' 'uani' 0.029 None 163s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 163s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 163s _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)'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 163s _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]]] 163s _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]] 163s Multiply array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 163s [ 0.005, 0.028, -0.002], 163s [ 0.006, -0.002, 0.031]]) 163s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 163s [ 0.00198163, 0.01109715, -0.00079265], 163s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 163s [0. , 0.39632687, 0. ], 163s [0. , 0. , 0.90310853]]) 163s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.fract_xyz'] 163s _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)'] 163s _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]]] 163s 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']} 163s 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]]] 163s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 163s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 163s Aliases for _space_group_symop.rt: [] 163s Executing function for _space_group_symop.rt: 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Function passed variables array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Function passed variables array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Function passed variables array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Function passed variables array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.r'] 163s _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]]] 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s 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']} 163s 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]]] 163s 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]] 163s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 163s Multiply 6.283185307179586 and 0.48150000000000004 163s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 163s Multiply 6.283185307179586 and -0.48150000000000004 163s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 163s Multiply 6.283185307179586 and -0.48150000000000004 163s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 163s Multiply 6.283185307179586 and 0.48150000000000004 163s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (4.072055605205534+0.032j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 163s Multiply 6.283185307179586 and 0.687 163s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 163s Multiply 6.283185307179586 and -0.687 163s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 163s Multiply 6.283185307179586 and -0.687 163s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 163s Multiply 6.283185307179586 and 0.687 163s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (4.072055605205534+0.032j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 163s Multiply 6.283185307179586 and 1.8042000000000002 163s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 163s Multiply 6.283185307179586 and -1.8042000000000002 163s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 163s Multiply 6.283185307179586 and -1.8042000000000002 163s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 163s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 163s Multiply 6.283185307179586 and 1.8042000000000002 163s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 163s Multiply 6.283185307179586 and 1.4862 163s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 163s Multiply 6.283185307179586 and -1.4862 163s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 163s Multiply 6.283185307179586 and -1.4862 163s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 163s Multiply 6.283185307179586 and 1.4862 163s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 163s Multiply 6.283185307179586 and 1.9274999999999998 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 163s Multiply 6.283185307179586 and -1.9274999999999998 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 163s Multiply 6.283185307179586 and -1.9274999999999998 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 163s Multiply 6.283185307179586 and 1.9274999999999998 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 163s Multiply 6.283185307179586 and 2.5134 163s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 163s Multiply 6.283185307179586 and -2.5134 163s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 163s Multiply 6.283185307179586 and -2.5134 163s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 163s Multiply 6.283185307179586 and 2.5134 163s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 163s [ 0.0021401 , 0.00534055, -0.00357926], 163s [-0.00208999, -0.00357926, 0.03670223]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 163s Multiply 6.283185307179586 and 2.6577 163s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 163s [ 0.0021401 , 0.00534055, -0.00357926], 163s [-0.00208999, -0.00357926, 0.03670223]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 163s Multiply 6.283185307179586 and -2.6577 163s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 163s [ 0.0021401 , 0.00534055, -0.00357926], 163s [-0.00208999, -0.00357926, 0.03670223]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 163s Multiply 6.283185307179586 and -2.6577 163s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 163s [ 0.0021401 , 0.00534055, -0.00357926], 163s [-0.00208999, -0.00357926, 0.03670223]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 163s Multiply 6.283185307179586 and 2.6577 163s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 163s [ 0.00168151, 0.00659715, -0.00357926], 163s [-0.00069666, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 163s Multiply 6.283185307179586 and 2.2275 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 163s [ 0.00168151, 0.00659715, -0.00357926], 163s [-0.00069666, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 163s Multiply 6.283185307179586 and -2.2275 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 163s [ 0.00168151, 0.00659715, -0.00357926], 163s [-0.00069666, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 163s Multiply 6.283185307179586 and -2.2275 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 163s [ 0.00168151, 0.00659715, -0.00357926], 163s [-0.00069666, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 163s Multiply 6.283185307179586 and 2.2275 163s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 163s [ 0.00045859, 0.00408395, -0.00178963], 163s [-0.00069666, -0.00178963, 0.03588662]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 163s Multiply 6.283185307179586 and 1.6461 163s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 163s [ 0.00045859, 0.00408395, -0.00178963], 163s [-0.00069666, -0.00178963, 0.03588662]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 163s Multiply 6.283185307179586 and -1.6461 163s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 163s [ 0.00045859, 0.00408395, -0.00178963], 163s [-0.00069666, -0.00178963, 0.03588662]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 163s Multiply 6.283185307179586 and -1.6461 163s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 163s [ 0.00045859, 0.00408395, -0.00178963], 163s [-0.00069666, -0.00178963, 0.03588662]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 163s Multiply 6.283185307179586 and 1.6461 163s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (2.474040613088555+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 163s [ 0.00076432, 0.0043981 , -0.00071585], 163s [ 0.00208999, -0.00071585, 0.02528376]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 163s Multiply 6.283185307179586 and 0.8619 163s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 163s [ 0.00076432, 0.0043981 , -0.00071585], 163s [ 0.00208999, -0.00071585, 0.02528376]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 163s Multiply 6.283185307179586 and -0.8619 163s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 163s [ 0.00076432, 0.0043981 , -0.00071585], 163s [ 0.00208999, -0.00071585, 0.02528376]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 163s Multiply 6.283185307179586 and -0.8619 163s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 163s Multiply -1 and array([0, 0, 3]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 163s [ 0.00076432, 0.0043981 , -0.00071585], 163s [ 0.00208999, -0.00071585, 0.02528376]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 163s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 163s Multiply 6.283185307179586 and 0.8619 163s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 163s _space_group.multiplicity: is_value True provide_value True value 4 163s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 163s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 163s names in cat -> ['_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol'] 163s _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)'] 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (7.136183774059499+0.032j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 163s Multiply 6.283185307179586 and 0.7978999999999999 163s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 163s Multiply 6.283185307179586 and 0.9769 163s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 163s Multiply 6.283185307179586 and -0.7978999999999999 163s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 163s [-0.00122291, 0.00518347, -0.00250548], 163s [ 0.00592163, -0.00250548, 0.03507102]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 163s Multiply 6.283185307179586 and 0.023100000000000037 163s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (7.136183774059499+0.032j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 163s Multiply 6.283185307179586 and 0.7452 163s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 163s Multiply 6.283185307179586 and 0.7872 163s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 163s Multiply 6.283185307179586 and -0.7452 163s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 163s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 163s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 163s Multiply 6.283185307179586 and 0.21280000000000002 163s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (7.136183774059499+0.032j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 163s Multiply 6.283185307179586 and 1.1721 163s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 163s Multiply 6.283185307179586 and 0.46929999999999994 163s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 163s Multiply 6.283185307179586 and -1.1721 163s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 163s [-0.00045859, 0.00518347, -0.00250548], 163s [ 0.00626996, -0.00250548, 0.05219872]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 163s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 163s Multiply 6.283185307179586 and 0.5307000000000001 163s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (4.954241951340578+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 163s Multiply 6.283185307179586 and 1.1884 163s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 163s Multiply 6.283185307179586 and 0.6976 163s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 163s Multiply 6.283185307179586 and -1.1884 163s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 163s [ 0. , 0.0056547 , -0.0014317 ], 163s [ 0.00174166, -0.0014317 , 0.01875892]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 163s Multiply 6.283185307179586 and 0.30240000000000006 163s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (4.954241951340578+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 163s Multiply 6.283185307179586 and 1.3129 163s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 163s Multiply 6.283185307179586 and 0.5278999999999999 163s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 163s Multiply 6.283185307179586 and -1.3129 163s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 163s [ 0.00045859, 0.0050264 , -0.00250548], 163s [ 0.00104499, -0.00250548, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 163s Multiply 6.283185307179586 and 0.47209999999999996 163s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 163s _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] 163s _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'] 163s Multiply 4.0 and 1.0 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 163s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 163s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 163s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 163s _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'] 163s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 163s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 163s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 163s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 163s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 163s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 163s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 163s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 163s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 163s _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]] 163s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 163s 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)] 163s Multiply 4.0 and (4.954241951340578+0.009j) 163s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 163s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 163s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) 163s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.972555898138409 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[1., 0., 0.], 163s [0., 1., 0.], 163s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 163s Multiply 6.283185307179586 and 1.5866 163s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.958730971732089 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., 1., 0.], 163s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 163s Multiply 6.283185307179586 and 0.41100000000000014 163s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s _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]]] 163s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) 163s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.972555898138409 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 163s Multiply array([[-1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 163s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 163s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 163s Multiply 6.283185307179586 and -1.5866 163s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 163s Multiply -1 and array([0, 1, 1]) 163s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s _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]]] 163s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 163s [ 0.00168151, 0.00644007, -0.00357926], 163s [ 0.00104499, -0.00357926, 0.02854618]]) 163s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 163s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 163s [ 0., -1., 0.], 163s [ 0., 0., 1.]]) 163s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 163s Multiply (19.816967805362314+0.036j) and 0.958730971732089 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 164s Multiply 6.283185307179586 and 0.589 164s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.954241951340578+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 164s Multiply 6.283185307179586 and 1.7388 164s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 164s Multiply 6.283185307179586 and 0.46699999999999997 164s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 164s Multiply 6.283185307179586 and -1.7388 164s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 164s Multiply 6.283185307179586 and 0.533 164s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.954241951340578+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.972403145927135 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 164s Multiply 6.283185307179586 and 1.6203 164s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 164s Multiply 6.283185307179586 and 0.6353000000000001 164s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.972403145927135 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 164s Multiply 6.283185307179586 and -1.6203 164s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 164s Multiply 6.283185307179586 and 0.3647 164s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.954241951340578+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 164s Multiply 6.283185307179586 and 1.3462 164s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 164s Multiply 6.283185307179586 and 0.7487999999999999 164s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 164s Multiply 6.283185307179586 and -1.3462 164s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 164s Multiply 6.283185307179586 and 0.2512 164s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.954241951340578+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 164s Multiply 6.283185307179586 and 0.8965 164s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 164s Multiply 6.283185307179586 and 0.8219 164s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 164s Multiply 6.283185307179586 and -0.8965 164s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 164s Multiply -1 and array([0, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 164s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 164s Multiply 6.283185307179586 and 0.17810000000000004 164s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 164s _space_group.multiplicity: is_value True provide_value True value 4 164s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 164s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 164s names in cat -> ['_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol'] 164s _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)'] 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (7.0055715899384134+0.032j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 164s [-0.00122291, 0.00518347, -0.00250548], 164s [ 0.00592163, -0.00250548, 0.03507102]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 164s Multiply 6.283185307179586 and 1.3484 164s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 164s [-0.00122291, 0.00518347, -0.00250548], 164s [ 0.00592163, -0.00250548, 0.03507102]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 164s Multiply 6.283185307179586 and 0.9264 164s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 164s [-0.00122291, 0.00518347, -0.00250548], 164s [ 0.00592163, -0.00250548, 0.03507102]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 164s Multiply 6.283185307179586 and -1.3484 164s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 164s [-0.00122291, 0.00518347, -0.00250548], 164s [ 0.00592163, -0.00250548, 0.03507102]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 164s Multiply 6.283185307179586 and 1.0736 164s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (7.0055715899384134+0.032j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 164s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 164s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 164s Multiply 6.283185307179586 and 1.1461000000000001 164s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 164s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 164s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 164s Multiply 6.283185307179586 and 0.8863 164s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 164s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 164s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 164s Multiply 6.283185307179586 and -1.1461000000000001 164s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 164s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 164s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 164s Multiply 6.283185307179586 and 1.1137000000000001 164s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (7.0055715899384134+0.032j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 164s [-0.00045859, 0.00518347, -0.00250548], 164s [ 0.00626996, -0.00250548, 0.05219872]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 164s Multiply 6.283185307179586 and 1.4222000000000001 164s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 164s [-0.00045859, 0.00518347, -0.00250548], 164s [ 0.00626996, -0.00250548, 0.05219872]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 164s Multiply 6.283185307179586 and 0.7192 164s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 164s [-0.00045859, 0.00518347, -0.00250548], 164s [ 0.00626996, -0.00250548, 0.05219872]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 164s Multiply 6.283185307179586 and -1.4222000000000001 164s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 164s [-0.00045859, 0.00518347, -0.00250548], 164s [ 0.00626996, -0.00250548, 0.05219872]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 164s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 164s Multiply 6.283185307179586 and 1.2808000000000002 164s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 164s [ 0. , 0.0056547 , -0.0014317 ], 164s [ 0.00174166, -0.0014317 , 0.01875892]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 164s Multiply 6.283185307179586 and 1.6054 164s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 164s [ 0. , 0.0056547 , -0.0014317 ], 164s [ 0.00174166, -0.0014317 , 0.01875892]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.965677067624235 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 164s Multiply 6.283185307179586 and 0.7806 164s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 164s [ 0. , 0.0056547 , -0.0014317 ], 164s [ 0.00174166, -0.0014317 , 0.01875892]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 164s Multiply 6.283185307179586 and -1.6054 164s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 164s [ 0. , 0.0056547 , -0.0014317 ], 164s [ 0.00174166, -0.0014317 , 0.01875892]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.965677067624235 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 164s Multiply 6.283185307179586 and 1.2194 164s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 164s [ 0.00045859, 0.0050264 , -0.00250548], 164s [ 0.00104499, -0.00250548, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 164s Multiply 6.283185307179586 and 1.6274 164s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 164s [ 0.00045859, 0.0050264 , -0.00250548], 164s [ 0.00104499, -0.00250548, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 164s Multiply 6.283185307179586 and 0.7133999999999999 164s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 164s [ 0.00045859, 0.0050264 , -0.00250548], 164s [ 0.00104499, -0.00250548, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 164s Multiply 6.283185307179586 and -1.6274 164s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 164s [ 0.00045859, 0.0050264 , -0.00250548], 164s [ 0.00104499, -0.00250548, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 164s Multiply 6.283185307179586 and 1.2866 164s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 164s [ 0.00168151, 0.00644007, -0.00357926], 164s [ 0.00104499, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 164s Multiply 6.283185307179586 and 1.8655 164s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 164s [ 0.00168151, 0.00644007, -0.00357926], 164s [ 0.00104499, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 164s Multiply 6.283185307179586 and 0.6321000000000002 164s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 164s [ 0.00168151, 0.00644007, -0.00357926], 164s [ 0.00104499, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 164s Multiply 6.283185307179586 and -1.8655 164s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 164s [ 0.00168151, 0.00644007, -0.00357926], 164s [ 0.00104499, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 164s Multiply 6.283185307179586 and 1.3679 164s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 164s Multiply 6.283185307179586 and 2.0805 164s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 164s Multiply 6.283185307179586 and 0.6253000000000001 164s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 164s Multiply 6.283185307179586 and -2.0805 164s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 164s [ 0.0021401 , 0.00534055, -0.00357926], 164s [-0.00208999, -0.00357926, 0.03670223]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 164s Multiply 6.283185307179586 and 1.3747 164s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 164s Multiply 6.283185307179586 and 2.0648 164s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 164s Multiply 6.283185307179586 and 0.6908 164s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 164s Multiply 6.283185307179586 and -2.0648 164s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 164s [ 0.00168151, 0.00659715, -0.00357926], 164s [-0.00069666, -0.00357926, 0.02854618]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 164s Multiply 6.283185307179586 and 1.3092000000000001 164s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 164s Multiply 6.283185307179586 and 1.8259 164s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 164s Multiply 6.283185307179586 and 0.7690999999999999 164s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 164s Multiply 6.283185307179586 and -1.8259 164s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 164s [ 0.00045859, 0.00408395, -0.00178963], 164s [-0.00069666, -0.00178963, 0.03588662]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 164s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 164s Multiply 6.283185307179586 and 1.2309 164s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 164s _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] 164s _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'] 164s Multiply 4.0 and 1.0 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 164s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 164s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 164s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 164s _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'] 164s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 164s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 164s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 164s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 164s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 164s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 164s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 164s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 164s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 164s _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]] 164s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 164s 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)] 164s Multiply 4.0 and (4.815547239854071+0.009j) 164s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 164s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 164s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s _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]]] 164s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) 164s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[1., 0., 0.], 164s [0., 1., 0.], 164s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 164s Multiply 6.283185307179586 and 1.3514 164s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., 1., 0.], 164s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 164s Multiply 6.283185307179586 and 0.8669999999999999 164s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s _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]]] 164s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 164s [ 0.00076432, 0.0043981 , -0.00071585], 164s [ 0.00208999, -0.00071585, 0.02528376]]) 164s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) 164s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 164s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 164s Multiply array([[-1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 164s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 164s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 164s Multiply 6.283185307179586 and -1.3514 164s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 164s Multiply -1 and array([1, 1, 1]) 164s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 164s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 164s [ 0., -1., 0.], 164s [ 0., 0., 1.]]) 165s _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]]]. 165s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 165s [ 0.00076432, 0.0043981 , -0.00071585], 165s [ 0.00208999, -0.00071585, 0.02528376]]) 165s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 165s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 165s [ 0., -1., 0.], 165s [ 0., 0., 1.]]) 165s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 165s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 165s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 165s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 165s Multiply array([[ 1., 0., 0.], 165s [ 0., -1., 0.], 165s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 165s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 165s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 165s Multiply 6.283185307179586 and 1.133 165s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 165s _space_group.multiplicity: is_value True provide_value True value 4 165s Adding _refln.f_complex, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 165s _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 165s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 165s 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']} 165s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 165s Function passed variables (-24.483011935688943-0.14531513873147284j) 165s Function passed variables (-32.10013070476691-0.022105624142555236j) 165s Function passed variables (6.968572973478574+0.03567944175180271j) 165s Adding _refln.f_calc, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.f_complex', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 165s _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 165s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 165s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 165s 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']} 165s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 165s CIF_CORE3.0.06 is a DDLm dictionary 165s Import mode All applied to following frames 166s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 166s COM_VAL1.4.05 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 166s TEMPL_ATTR1.4.08 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 166s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 166s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 166s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 166s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 166s Doing full dictionary initialisation 166s Target id: _refln.f_squared_calc 166s Target id: _space_group.crystal_system 166s Target id: geom_angle 166s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 166s dmin = ciffile['_geom.bond_distance_min'] 166s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for i in __loop_range1: 166s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for j in __loop_range2: 166s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 166s continue 166s 166s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 166s 166s d1 = numpy.linalg.norm( v1) 166s 166s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 166s continue 166s 166s 166s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 166s 166s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s __loop_range3 = [a for a in __loop_range3 if a > j] 166s for k in __loop_range3: 166s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 166s continue 166s 166s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 166s 166s d2 = numpy.linalg.norm( v2) 166s 166s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 166s continue 166s 166s 166s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 166s 166s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 166s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 166s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 166s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 166s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 166s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 166s 166s 166s 166s 166s 166s 166s 166s 166s Target id: _model_site.radius_contact 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Target id: _cell.convert_uiso_to_uij 166s Found explicit loop category alias: c for cell 166s Target id: _atom_sites_cartn_transform.mat_33 166s Target id: _display_colour.rgb 166s Found explicit loop category alias: c for display_colour 166s Target id: _cell.vector_c 166s Target id: _cell.atomic_mass 166s Target id: _refln.form_factor_table 166s Found explicit loop category alias: r for refln 166s Target id: _cell.reciprocal_metric_tensor 166s Found explicit loop category alias: c for cell 166s Target id: _cell.vector_b 166s Target id: _atom_sites_fract_transform.matrix 166s Found explicit loop category alias: a for atom_sites_fract_transform 166s Target id: _refln.d_spacing 166s Target id: _model_site.radius_bond 166s Found explicit loop category alias: m for model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Target id: _space_group_symop.seitz_matrix 166s Target id: _atom_type_scat.cromer_mann_coeffs 166s Found explicit loop category alias: t for atom_type_scat 166s Target id: _cell.reciprocal_angle_beta 166s Found explicit loop category alias: c for cell 166s Target id: _geom_hbond.angle_dha 166s Found explicit loop category alias: a for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _space_group.multiplicity 166s Target id: _atom_type_scat.hi_ang_fox_coeffs 166s Found explicit loop category alias: t for atom_type_scat 166s Target id: atom_type 166s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 166s typelist = list() 166s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_atom_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 166s if type not in typelist: 166s typelist = drel_runtime.aug_append(typelist,type) 166s 166s 166s 166s for type in copy(typelist): 166s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 166s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 166s 166s 166s 166s Target id: _refln.f_meas_su 166s Target id: _exptl_crystal.f_000 166s Target id: _cell.reciprocal_length_c 166s Target id: _cell.reciprocal_length_a 166s Target id: _atom_site.tensor_beta 166s Found explicit loop category alias: a for atom_site 166s Target id: _atom_sites_cartn_transform.mat_11 166s Target id: _atom_sites_cartn_transform.mat_22 166s Target id: _refln.phase_calc 166s Target id: _refine_ls.r_factor_all 166s Target id: _atom_site_aniso.type_symbol 166s Target id: _geom_hbond.distance_dh 166s Found explicit loop category alias: g for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _atom_type_scat.dispersion 166s Found explicit loop category alias: s for atom_type_scat 166s Target id: _space_group_symop.rt 166s Target id: _exptl_crystal.density_diffrn 166s Target id: _geom_angle.value 166s Found explicit loop category alias: a for geom_angle 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _cell.reciprocal_vector_a 166s Found explicit loop category alias: c for cell 166s Target id: _atom_sites_cartn_transform.mat_23 166s Target id: _cell_measurement_refln.hkl 166s Found explicit loop category alias: c for cell_measurement_refln 166s Target id: _cell.vector_a 166s Target id: _refln.sin_theta_over_lambda 166s Found explicit loop category alias: r for refln 166s Target id: _refln.f_meas 166s Target id: _atom_site.site_symmetry_multiplicity 166s Found explicit loop category alias: a for atom_site 166s Target id: _cell.reciprocal_vector_c 166s Found explicit loop category alias: c for cell 166s Target id: geom_torsion 166s Syntax error at position 1410, line 44982 token =, value = 166s Surrounding text: .atom_site_label_1 = m1.label 166s .atom_site_label_2 *= m2.label 166s .atom_site_label_3 = m3.label 166s 166s Syntax error in method for geom_torsion; leaving as is 166s ("", 'SyntaxError()') 166s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 166s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 166s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 166s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 166s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 166s tok = call_errorfunc(self.errorfunc, errtoken, self) 166s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 166s r = errorfunc(token) 166s ^^^^^^^^^^^^^^^^ 166s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 166s raise SyntaxError 166s None 166s Target id: _cell.orthogonal_matrix 166s Found explicit loop category alias: c for cell 166s Target id: _geom_hbond.distance_ha 166s Found explicit loop category alias: g for geom_hbond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _refln.a_meas 166s Target id: _atom_site_aniso.matrix_u 166s Found explicit loop category alias: a for atom_site_aniso 166s Target id: _refine_diff.density_min 166s Target id: _geom_bond.distance 166s Found explicit loop category alias: b for geom_bond 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _cell.metric_tensor 166s Found explicit loop category alias: c for cell 166s Target id: _geom_contact.distance 166s Found explicit loop category alias: c for geom_contact 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: model_site 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_type 166s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 166s atomlist = list() 166s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_atom_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 166s 166s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 166s 166s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 166s 166s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 166s 166s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 166s 166s 166s molelist = list() 166s dmin = ciffile['_geom.bond_distance_min'] 166s m = 0 166s n = 0 166s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 166s if m1!=0: 166s continue 166s 166s m = drel_runtime.aug_add(m,1) 166s 166s n = drel_runtime.aug_add(n,1) 166s 166s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 166s 166s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 166s 166s while True: 166s connect = "no" 166s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 166s if m2!=m: 166s continue 166s 166s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 166s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 166s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_space_group_symop.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for ns in __loop_range2: 166s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 166s bxyz,tran = Closest( axyz,a2,ciffile) 166s 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 166s 166s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 166s 166s if d>dmin and d %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 166s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 166s 166s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_model_site.label'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range2 = range(len(ciffile[__pycitems[0]])) 166s for __pi2 in __loop_range2: 166s if ciffile["_model_site.symop"][__pi2]!='1_555': 166s continue 166s 166s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 166s 166s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 166s 166s label = ciffile["_model_site.label"][__pi2] 166s 166s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 166s print('names in cat = %s' % repr(__pyallitems)) 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('names in cat -> %s' % repr(__pycitems)) 166s if len(__pycitems)==0: 166s __pydummy = ciffile['_space_group_symop.id'] 166s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 166s print('After category creation, names in cat ->' + repr(__pycitems)) 166s 166s __loop_range3 = range(len(ciffile[__pycitems[0]])) 166s for ns in __loop_range3: 166s 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]) 166s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 166s tran = list( StarList([i,j,k])) 166s bxyz = drel_runtime.drel_add(axyz,tran) 166s 166s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 166s 166s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 166s 166s if dradc: 166s continue 166s 166s 166s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 166s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 166s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 166s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 166s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s 166s Target id: _reflns.limit_max 166s Found explicit loop category alias: t for reflns 166s Target id: _diffrn_orient_matrix.ubij 166s Found explicit loop category alias: o for diffrn_orient_matrix 166s Target id: _atom_type_scat.dispersion_imag 166s Found explicit loop category alias: q for atom_type_scat 166s Target id: _cell.volume 166s Found explicit loop category alias: c for cell 166s Target id: _diffrn_reflns.limit_min 166s Found explicit loop category alias: t for diffrn_reflns 166s Target id: _atom_sites_cartn_transform.mat_12 166s Target id: _space_group_symop.id 167s Target id: _atom_sites_cartn_transform.vector 167s Target id: _exptl_crystal.colour 167s Target id: _refln.intensity_calc 167s Target id: _cell.reciprocal_vector_b 167s Found explicit loop category alias: c for cell 167s Target id: _space_group_symop.r 167s Target id: _geom_hbond.distance_da 167s Found explicit loop category alias: g for geom_hbond 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: _refln.f_calc 167s Target id: geom_bond 167s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 167s dmin = ciffile['_geom.bond_distance_min'] 167s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range1 = range(len(ciffile[__pycitems[0]])) 167s for i in __loop_range1: 167s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 167s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range2 = range(len(ciffile[__pycitems[0]])) 167s for j in __loop_range2: 167s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 167s continue 167s 167s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 167s 167s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 167s continue 167s 167s 167s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 167s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 167s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 167s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 167s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 167s 167s 167s 167s 167s 167s 167s Target id: _cell.reciprocal_angle_gamma 167s Found explicit loop category alias: c for cell 167s Target id: _cell.reciprocal_orthogonal_matrix 167s Target id: _atom_sites_cartn_transform.mat_31 167s Target id: _atom_site.fract_xyz 167s Found explicit loop category alias: a for atom_site 167s Target id: _atom_sites_cartn_transform.matrix 167s Target id: _refln.b_calc 167s 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 }'] 167s 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 }"] 167s 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 }"] 167s 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 }'] 167s 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 }"] 167s 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 }'] 167s 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 }"] 167s Set sub_subject to space_group_symop 167s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 167s def SymEquiv (c,x,ciffile): 167s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 167s 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)) 167s 167s 167s return SymEquiv 167s 167s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 167s def SymLat (s,ciffile): 167s if s[0]==' ': 167s v = StarList([5,5,5]) 167s 167s else: 167s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 167s 167s SymLat = numpy.subtract(v,5) 167s 167s 167s return SymLat 167s 167s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 167s def AtomType (s,ciffile): 167s m = len( s) 167s n = 1 167s 167s if m>1 and s[1] not in '0123456789': 167s n = 2 167s 167s 167s if m>2 and s[2] in '+-': 167s n = 3 167s 167s 167s if m>3 and s[3] in '+-': 167s n = 4 167s 167s 167s AtomType = s[0:n] 167s 167s 167s return AtomType 167s 167s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 167s def SeitzFromJones (j,ciffile): 167s joneschrs = "123456xyz/,+- " 167s 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') 167s 167s axis = 0 167s 167s sign = 1 167s 167s inum = 0 167s 167s for i in range(0,numpy.subtract(len( j),1)+1,1): 167s c = j[i] 167s if c not in joneschrs: 167s print( 'illegal char in symmetry xyz') 167s 167s 167s if c==' ': 167s continue 167s 167s 167s if c==',': 167s axis = drel_runtime.aug_add(axis,1) 167s inum = 0 167s 167s sign = 1 167s 167s 167s elif c=='+': 167s sign = drel_runtime.drel_dot(+1,1) 167s 167s elif c=='-': 167s sign = drel_runtime.drel_dot(-1,1) 167s 167s elif c=='x': 167s s[axis,0] = sign 167s 167s elif c=='y': 167s s[axis,1] = sign 167s 167s elif c=='z': 167s s[axis,2] = sign 167s 167s else: 167s if inum==0: 167s m = int( c) 167s 167s if inum==1 and c!='/': 167s print( 'illegal num in symmetry xyz') 167s 167s 167s if inum==2: 167s n = int( c) 167s if n==5: 167s print( 'illegal translation in symmetry xyz') 167s 167s 167s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 167s 167s sign = 1 167s 167s 167s 167s inum = drel_runtime.aug_add(inum,1) 167s 167s 167s 167s 167s 167s SeitzFromJones = s 167s 167s 167s return SeitzFromJones 167s 167s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 167s def Symop (n,t,ciffile): 167s d = drel_runtime.drel_add(t,5) 167s 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])) 167s 167s 167s return Symop 167s 167s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 167s def Closest (v,w,ciffile): 167s d = numpy.subtract(v,w) 167s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 167s 167s Closest = list( [drel_runtime.drel_add(v,t),t]) 167s 167s 167s return Closest 167s 167s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 167s def SymKey (s,ciffile): 167s if s=='.': 167s n = 1 167s 167s else: 167s n = int( s[0]) 167s 167s SymKey = n 167s 167s 167s return SymKey 167s 167s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 167s All recursive calls will set allow_defaults to False 167s Recursion watch: call stack: ['_atom_type.number_in_cell'] 167s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 167s Executing function for _atom_type.number_in_cell: 167s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 167s Function passed variables 'o' 167s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 167s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13'] 167s _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)'] 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 167s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 167s Executing function for _atom_site.type_symbol: 167s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 167s Function passed variables 'o1' 167s Function passed variables 'o2' 167s Function passed variables 'o3' 167s Function passed variables 'c1' 167s Function passed variables 'c2' 167s Function passed variables 'c3' 167s Function passed variables 'c4' 167s Function passed variables 'c5' 167s Function passed variables 'c6' 167s Function passed variables 'c7' 167s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z'] 167s _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)'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s 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']} 167s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 167s 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'])] 167s Executing function for _atom_site.site_symmetry_multiplicity: 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 167s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 167s Executing function for _atom_site.fract_xyz: 167s _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)'] 167s _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)'] 167s _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)'] 167s Function passed variables 0.5505 0.6374 0.1605 167s Function passed variables 0.4009 0.5162 0.229 167s Function passed variables 0.2501 0.5707 0.6014 167s Function passed variables 0.417 0.693 0.4954 167s Function passed variables 0.3145 0.6704 0.6425 167s Function passed variables 0.2789 0.7488 0.8378 167s Function passed variables 0.3417 0.8529 0.8859 167s Function passed variables 0.4445 0.8778 0.7425 167s Function passed variables 0.4797 0.7975 0.5487 167s Function passed variables 0.4549 0.6092 0.2873 167s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_z'] 167s _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)'] 167s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 167s 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']} 167s 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]] 167s Function passed variables [0.5505, 0.6374, 0.1605] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.operation_xyz'] 167s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 167s Aliases for _space_group_symop.r: [] 167s Executing function for _space_group_symop.r: 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 167s Aliases for _space_group_symop.seitz_matrix: [] 167s Executing function for _space_group_symop.seitz_matrix: 167s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 167s Function passed variables '+x,+y,+z' 167s Multiply 1 and 1 167s Multiply 1 and 1 167s Multiply 1 and 1 167s Function passed variables '1/2-x,1/2+y,-z' 167s Multiply 1 and 1 167s Multiply -1 and 1 167s Multiply 1 and 1 167s Multiply 1 and 1 167s Multiply -1 and 1 167s Function passed variables '-x,-y,-z' 167s Multiply -1 and 1 167s Multiply -1 and 1 167s Multiply -1 and 1 167s Function passed variables '1/2+x,1/2-y,+z' 167s Multiply 1 and 1 167s Multiply 1 and 1 167s Multiply 1 and 1 167s Multiply -1 and 1 167s Multiply 1 and 1 167s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 167s _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'] 167s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s 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']} 167s 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]]] 167s 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]] 167s 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]] 167s 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]] 167s 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]] 167s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 167s _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]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s 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']} 167s 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]]] 167s 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] 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 167s Aliases for _space_group_symop.t: [] 167s Executing function for _space_group_symop.t: 167s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s Function passed variables array([[1., 0., 0., 0.], 167s [0., 1., 0., 0.], 167s [0., 0., 1., 0.], 167s [0., 0., 0., 1.]]) 167s Function passed variables array([[-1. , 0. , 0. , 0.5], 167s [ 0. , 1. , 0. , 0.5], 167s [ 0. , 0. , -1. , 0. ], 167s [ 0. , 0. , 0. , 1. ]]) 167s Function passed variables array([[-1., 0., 0., 0.], 167s [ 0., -1., 0., 0.], 167s [ 0., 0., -1., 0.], 167s [ 0., 0., 0., 1.]]) 167s Function passed variables array([[ 1. , 0. , 0. , 0.5], 167s [ 0. , -1. , 0. , 0.5], 167s [ 0. , 0. , 1. , 0. ], 167s [ 0. , 0. , 0. , 1. ]]) 167s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 167s _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]]] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s 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']} 167s 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]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 167s Aliases for _space_group.multiplicity: [] 167s Executing function for _space_group.multiplicity: 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s Set _space_group.multiplicity to derived value 4 167s Function passed variables [0.4009, 0.5162, 0.229] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.2501, 0.5707, 0.6014] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.417, 0.693, 0.4954] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.3145, 0.6704, 0.6425] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.2789, 0.7488, 0.8378] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.3417, 0.8529, 0.8859] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.4445, 0.8778, 0.7425] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.4797, 0.7975, 0.5487] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Function passed variables [0.4549, 0.6092, 0.2873] 167s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 167s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 167s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[1., 0., 0.], 167s [0., 1., 0.], 167s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., 1., 0.], 167s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[-1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 167s Multiply array([[ 1., 0., 0.], 167s [ 0., -1., 0.], 167s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 167s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 167s _space_group.multiplicity: is_value True provide_value True value 4 167s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.fract_xyz'] 167s _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)'] 167s _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] 167s 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']} 167s 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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s Function passed variables 'c' 167s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 167s names in cat -> ['_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.type_symbol'] 167s _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)'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 167s _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'] 167s _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] 167s Multiply 1.0 and 4.0 167s Function passed variables 'h' 168s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'}x 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.type_symbol'] 168s _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)'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 168s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 168s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 168s Turning [12.0, 28.0, 0.0] into string 168s 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']} 168s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 168s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 168s CIF_CORE3.0.06 is a DDLm dictionary 168s Import mode All applied to following frames 169s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 169s COM_VAL1.4.05 is a DDLm dictionary 169s Import mode All applied to following frames 169s [] 169s Loopable cats:[] 169s Expansion list:{} 169s Expansion cat/obj values: {} 169s Keys for categories{} 169s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 169s TEMPL_ATTR1.4.08 is a DDLm dictionary 169s Import mode All applied to following frames 169s [] 169s Loopable cats:[] 169s Expansion list:{} 169s Expansion cat/obj values: {} 169s Keys for categories{} 169s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 169s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 169s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 169s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 170s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 170s Doing full dictionary initialisation 170s Target id: _refln.f_squared_calc 170s Target id: _space_group.crystal_system 170s Target id: geom_angle 170s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 170s dmin = ciffile['_geom.bond_distance_min'] 170s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range1 = range(len(ciffile[__pycitems[0]])) 170s for i in __loop_range1: 170s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 170s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range2 = range(len(ciffile[__pycitems[0]])) 170s for j in __loop_range2: 170s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 170s continue 170s 170s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 170s 170s d1 = numpy.linalg.norm( v1) 170s 170s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 170s continue 170s 170s 170s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 170s 170s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range3 = range(len(ciffile[__pycitems[0]])) 170s __loop_range3 = [a for a in __loop_range3 if a > j] 170s for k in __loop_range3: 170s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 170s continue 170s 170s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 170s 170s d2 = numpy.linalg.norm( v2) 170s 170s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 170s continue 170s 170s 170s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 170s 170s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 170s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 170s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 170s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 170s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 170s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 170s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 170s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 170s 170s 170s 170s 170s 170s 170s 170s 170s Target id: _model_site.radius_contact 170s Found explicit loop category alias: m for model_site 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_type 170s Target id: _cell.convert_uiso_to_uij 170s Found explicit loop category alias: c for cell 170s Target id: _atom_sites_cartn_transform.mat_33 170s Target id: _display_colour.rgb 170s Found explicit loop category alias: c for display_colour 170s Target id: _cell.vector_c 170s Target id: _cell.atomic_mass 170s Target id: _refln.form_factor_table 170s Found explicit loop category alias: r for refln 170s Target id: _cell.reciprocal_metric_tensor 170s Found explicit loop category alias: c for cell 170s Target id: _cell.vector_b 170s Target id: _atom_sites_fract_transform.matrix 170s Found explicit loop category alias: a for atom_sites_fract_transform 170s Target id: _refln.d_spacing 170s Target id: _model_site.radius_bond 170s Found explicit loop category alias: m for model_site 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_type 170s Target id: _space_group_symop.seitz_matrix 170s Target id: _atom_type_scat.cromer_mann_coeffs 170s Found explicit loop category alias: t for atom_type_scat 170s Target id: _cell.reciprocal_angle_beta 170s Found explicit loop category alias: c for cell 170s Target id: _geom_hbond.angle_dha 170s Found explicit loop category alias: a for geom_hbond 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: _space_group.multiplicity 170s Target id: _atom_type_scat.hi_ang_fox_coeffs 170s Found explicit loop category alias: t for atom_type_scat 170s Target id: atom_type 170s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 170s typelist = list() 170s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_atom_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range1 = range(len(ciffile[__pycitems[0]])) 170s for __pi1 in __loop_range1: 170s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 170s if type not in typelist: 170s typelist = drel_runtime.aug_append(typelist,type) 170s 170s 170s 170s for type in copy(typelist): 170s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 170s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 170s 170s 170s 170s Target id: _refln.f_meas_su 170s Target id: _exptl_crystal.f_000 170s Target id: _cell.reciprocal_length_c 170s Target id: _cell.reciprocal_length_a 170s Target id: _atom_site.tensor_beta 170s Found explicit loop category alias: a for atom_site 170s Target id: _atom_sites_cartn_transform.mat_11 170s Target id: _atom_sites_cartn_transform.mat_22 170s Target id: _refln.phase_calc 170s Target id: _refine_ls.r_factor_all 170s Target id: _atom_site_aniso.type_symbol 170s Target id: _geom_hbond.distance_dh 170s Found explicit loop category alias: g for geom_hbond 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: _atom_type_scat.dispersion 170s Found explicit loop category alias: s for atom_type_scat 170s Target id: _space_group_symop.rt 170s Target id: _exptl_crystal.density_diffrn 170s Target id: _geom_angle.value 170s Found explicit loop category alias: a for geom_angle 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: _cell.reciprocal_vector_a 170s Found explicit loop category alias: c for cell 170s Target id: _atom_sites_cartn_transform.mat_23 170s Target id: _cell_measurement_refln.hkl 170s Found explicit loop category alias: c for cell_measurement_refln 170s Target id: _cell.vector_a 170s Target id: _refln.sin_theta_over_lambda 170s Found explicit loop category alias: r for refln 170s Target id: _refln.f_meas 170s Target id: _atom_site.site_symmetry_multiplicity 170s Found explicit loop category alias: a for atom_site 170s Target id: _cell.reciprocal_vector_c 170s Found explicit loop category alias: c for cell 170s Target id: geom_torsion 170s Syntax error at position 1410, line 51036 token =, value = 170s Surrounding text: .atom_site_label_1 = m1.label 170s .atom_site_label_2 *= m2.label 170s .atom_site_label_3 = m3.label 170s 170s Syntax error in method for geom_torsion; leaving as is 170s ("", 'SyntaxError()') 170s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 170s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 170s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 170s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 170s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 170s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 170s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 170s tok = call_errorfunc(self.errorfunc, errtoken, self) 170s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 170s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 170s r = errorfunc(token) 170s ^^^^^^^^^^^^^^^^ 170s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 170s raise SyntaxError 170s None 170s Target id: _cell.orthogonal_matrix 170s Found explicit loop category alias: c for cell 170s Target id: _geom_hbond.distance_ha 170s Found explicit loop category alias: g for geom_hbond 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: _refln.a_meas 170s Target id: _atom_site_aniso.matrix_u 170s Found explicit loop category alias: a for atom_site_aniso 170s Target id: _refine_diff.density_min 170s Target id: _geom_bond.distance 170s Found explicit loop category alias: b for geom_bond 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: _cell.metric_tensor 170s Found explicit loop category alias: c for cell 170s Target id: _geom_contact.distance 170s Found explicit loop category alias: c for geom_contact 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: model_site 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_type 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_type 170s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 170s atomlist = list() 170s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_atom_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range1 = range(len(ciffile[__pycitems[0]])) 170s for __pi1 in __loop_range1: 170s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 170s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 170s 170s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 170s 170s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 170s 170s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 170s 170s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 170s 170s 170s molelist = list() 170s dmin = ciffile['_geom.bond_distance_min'] 170s m = 0 170s n = 0 170s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 170s if m1!=0: 170s continue 170s 170s m = drel_runtime.aug_add(m,1) 170s 170s n = drel_runtime.aug_add(n,1) 170s 170s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 170s 170s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 170s 170s while True: 170s connect = "no" 170s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 170s if m2!=m: 170s continue 170s 170s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 170s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 170s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_space_group_symop.id'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range2 = range(len(ciffile[__pycitems[0]])) 170s for ns in __loop_range2: 170s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 170s bxyz,tran = Closest( axyz,a2,ciffile) 170s 170s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 170s 170s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 170s 170s if d>dmin and d %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range1 = range(len(ciffile[__pycitems[0]])) 170s for __pi1 in __loop_range1: 170s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 170s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 170s 170s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range2 = range(len(ciffile[__pycitems[0]])) 170s for __pi2 in __loop_range2: 170s if ciffile["_model_site.symop"][__pi2]!='1_555': 170s continue 170s 170s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 170s 170s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 170s 170s label = ciffile["_model_site.label"][__pi2] 170s 170s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_space_group_symop.id'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range3 = range(len(ciffile[__pycitems[0]])) 170s for ns in __loop_range3: 170s 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]) 170s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 170s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 170s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 170s tran = list( StarList([i,j,k])) 170s bxyz = drel_runtime.drel_add(axyz,tran) 170s 170s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 170s 170s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 170s 170s if dradc: 170s continue 170s 170s 170s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 170s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 170s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 170s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 170s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 170s 170s 170s 170s 170s 170s 170s 170s 170s 170s 170s 170s 170s Target id: _reflns.limit_max 170s Found explicit loop category alias: t for reflns 170s Target id: _diffrn_orient_matrix.ubij 170s Found explicit loop category alias: o for diffrn_orient_matrix 170s Target id: _atom_type_scat.dispersion_imag 170s Found explicit loop category alias: q for atom_type_scat 170s Target id: _cell.volume 170s Found explicit loop category alias: c for cell 170s Target id: _diffrn_reflns.limit_min 170s Found explicit loop category alias: t for diffrn_reflns 170s Target id: _atom_sites_cartn_transform.mat_12 170s Target id: _space_group_symop.id 170s Target id: _atom_sites_cartn_transform.vector 170s Target id: _exptl_crystal.colour 170s Target id: _refln.intensity_calc 170s Target id: _cell.reciprocal_vector_b 170s Found explicit loop category alias: c for cell 170s Target id: _space_group_symop.r 170s Target id: _geom_hbond.distance_da 170s Found explicit loop category alias: g for geom_hbond 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Found category used as item tag: subscribing 170s Set sub_subject to atom_site 170s Target id: _refln.f_calc 170s Target id: geom_bond 170s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 170s dmin = ciffile['_geom.bond_distance_min'] 170s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range1 = range(len(ciffile[__pycitems[0]])) 170s for i in __loop_range1: 170s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 170s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 170s print('names in cat = %s' % repr(__pyallitems)) 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('names in cat -> %s' % repr(__pycitems)) 170s if len(__pycitems)==0: 170s __pydummy = ciffile['_model_site.label'] 170s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 170s print('After category creation, names in cat ->' + repr(__pycitems)) 170s 170s __loop_range2 = range(len(ciffile[__pycitems[0]])) 170s for j in __loop_range2: 170s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 170s continue 170s 170s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 170s 170s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 170s continue 170s 170s 170s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 170s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 170s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 170s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 170s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 170s 170s 170s 170s 170s 170s 170s Target id: _cell.reciprocal_angle_gamma 170s Found explicit loop category alias: c for cell 170s Target id: _cell.reciprocal_orthogonal_matrix 170s Target id: _atom_sites_cartn_transform.mat_31 170s Target id: _atom_site.fract_xyz 170s Found explicit loop category alias: a for atom_site 170s Target id: _atom_sites_cartn_transform.matrix 170s Target id: _refln.b_calc 170s 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 }'] 170s 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 }"] 170s 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 }"] 170s 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 }'] 170s 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 }"] 170s 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 }'] 170s 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 }"] 170s Set sub_subject to space_group_symop 170s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 170s def SymEquiv (c,x,ciffile): 170s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 170s 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)) 170s 170s 170s return SymEquiv 170s 170s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 170s def SymLat (s,ciffile): 170s if s[0]==' ': 170s v = StarList([5,5,5]) 170s 170s else: 170s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 170s 170s SymLat = numpy.subtract(v,5) 170s 170s 170s return SymLat 170s 170s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 170s def AtomType (s,ciffile): 170s m = len( s) 170s n = 1 170s 170s if m>1 and s[1] not in '0123456789': 170s n = 2 170s 170s 170s if m>2 and s[2] in '+-': 170s n = 3 170s 170s 170s if m>3 and s[3] in '+-': 170s n = 4 170s 170s 170s AtomType = s[0:n] 170s 170s 170s return AtomType 170s 170s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 170s def SeitzFromJones (j,ciffile): 170s joneschrs = "123456xyz/,+- " 170s 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') 170s 170s axis = 0 170s 170s sign = 1 170s 170s inum = 0 170s 170s for i in range(0,numpy.subtract(len( j),1)+1,1): 170s c = j[i] 170s if c not in joneschrs: 170s print( 'illegal char in symmetry xyz') 170s 170s 170s if c==' ': 170s continue 170s 170s 170s if c==',': 170s axis = drel_runtime.aug_add(axis,1) 170s inum = 0 170s 170s sign = 1 170s 170s 170s elif c=='+': 170s sign = drel_runtime.drel_dot(+1,1) 170s 170s elif c=='-': 170s sign = drel_runtime.drel_dot(-1,1) 170s 170s elif c=='x': 170s s[axis,0] = sign 170s 170s elif c=='y': 170s s[axis,1] = sign 170s 170s elif c=='z': 170s s[axis,2] = sign 170s 170s else: 170s if inum==0: 170s m = int( c) 170s 170s if inum==1 and c!='/': 170s print( 'illegal num in symmetry xyz') 170s 170s 170s if inum==2: 170s n = int( c) 170s if n==5: 170s print( 'illegal translation in symmetry xyz') 170s 170s 170s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 170s 170s sign = 1 170s 170s 170s 170s inum = drel_runtime.aug_add(inum,1) 170s 170s 170s 170s 170s 170s SeitzFromJones = s 170s 170s 170s return SeitzFromJones 170s 170s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 170s def Symop (n,t,ciffile): 170s d = drel_runtime.drel_add(t,5) 170s 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])) 170s 170s 170s return Symop 170s 170s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 170s def Closest (v,w,ciffile): 170s d = numpy.subtract(v,w) 170s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 170s 170s Closest = list( [drel_runtime.drel_add(v,t),t]) 170s 170s 170s return Closest 170s 170s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 170s def SymKey (s,ciffile): 170s if s=='.': 170s n = 1 170s 170s else: 170s n = int( s[0]) 170s 170s SymKey = n 170s 170s 170s return SymKey 170s 170s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 170s All recursive calls will set allow_defaults to False 170s Recursion watch: call stack: ['_refln.F_calc'] 170s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 170s Executing function for _refln.f_calc: 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 170s Aliases for _refln.f_complex: [] 170s Executing function for _refln.f_complex: 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 170s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 170s Executing function for _refln.hkl: 170s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 170s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 170s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 170s Function passed variables 0 0 3 170s Function passed variables 0 1 1 170s Function passed variables 1 1 1 170s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_h', '_refln.index_l', '_refln.index_k'] 170s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 170s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 170s 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']} 170s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 170s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 170s Executing function for _refln.form_factor_table: 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 170s 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'])] 170s Executing function for _refln.sin_theta_over_lambda: 170s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 170s Function passed variables array([0, 0, 3]) 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 170s Aliases for _cell.reciprocal_metric_tensor: [] 170s Executing function for _cell.reciprocal_metric_tensor: 170s 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'] 170s Aliases for _cell.reciprocal_vector_a: [] 170s Executing function for _cell.reciprocal_vector_a: 170s 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'] 170s Aliases for _cell.vector_b: [] 170s Executing function for _cell.vector_b: 170s 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'] 170s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 170s Executing function for _cell.orthogonal_matrix: 170s _cell.length_a: is_value False provide_value True value '11.520(12)' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 11.52 and 0.9998942911478927 170s 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'] 170s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 170s Executing function for _cell.reciprocal_angle_gamma: 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 6.123233995736766e-17 and -0.014539825647274367 170s _cell.angle_gamma: is_value False provide_value True value '90.00000' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 1.0 and 0.9998942911478927 170s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 170s Multiply 11.518782234023725 and 1.0 170s _cell.length_a: is_value False provide_value True value '11.520(12)' 170s Multiply -1 and 11.52 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply -11.52 and 0.9998942911478927 170s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 170s Multiply -11.518782234023725 and -1.6081226496766364e-16 170s _cell.length_b: is_value False provide_value True value '11.210(11)' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s Multiply 11.21 and 1.0 170s _cell.length_a: is_value False provide_value True value '11.520(12)' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 11.52 and -0.014539825647274367 170s _cell.length_b: is_value False provide_value True value '11.210(11)' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s Multiply 11.21 and 6.123233995736766e-17 170s _cell.length_c: is_value False provide_value True value '4.920(5)' 170s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 170s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 170s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 170s 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'] 170s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 170s Executing function for _cell.vector_c: 170s _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]] 170s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 170s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 170s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 170s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 170s _cell.volume: is_value False provide_value True value '635.3' 170s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 170s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 170s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 170s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 170s 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'] 170s Aliases for _cell.reciprocal_vector_b: [] 170s Executing function for _cell.reciprocal_vector_b: 170s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 170s 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'] 170s Aliases for _cell.vector_a: [] 170s Executing function for _cell.vector_a: 170s _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]] 170s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 170s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 170s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 170s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 170s _cell.volume: is_value False provide_value True value '635.3' 170s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 170s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 170s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 170s 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'] 170s Aliases for _cell.reciprocal_vector_c: [] 170s Executing function for _cell.reciprocal_vector_c: 170s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 170s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 170s _cell.volume: is_value False provide_value True value '635.3' 170s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 170s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 170s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 170s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 170s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 170s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 170s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 170s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 170s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 170s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 170s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 170s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 170s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 170s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 170s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 170s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 170s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 170s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 170s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 170s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 170s 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]] 170s 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]] 170s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 170s Function passed variables array([0, 1, 1]) 170s _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]] 170s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 170s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 170s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 170s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 170s Function passed variables array([1, 1, 1]) 170s _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]] 170s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 170s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 170s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 170s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 170s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 170s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 170s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 170s 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']} 170s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 170s Function passed variables 0.30490917676688184 170s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 170s names in cat -> ['_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real'] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 170s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 170s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 170s Derivation of _diffrn_radiation.probe failed, None returned 170s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 170s Derivation of _refln.form_factor_table failed, None returned 170s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 170s Derivation of _refln.f_complex failed, None returned 170s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 170s All recursive calls will set allow_defaults to True 170s Recursion watch: call stack: ['_refln.F_calc'] 170s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 170s Executing function for _refln.f_calc: 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 170s Aliases for _refln.f_complex: [] 170s Executing function for _refln.f_complex: 170s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 170s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 170s Executing function for _refln.form_factor_table: 170s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 170s Function passed variables 0.30490917676688184 170s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 170s names in cat -> ['_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real'] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 170s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 170s Set _diffrn_radiation.probe to derived value 'x-ray' 170s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 170s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 170s Executing function for _atom_type_scat.cromer_mann_coeffs: 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_c: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 170s _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'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 170s 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']} 170s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_a1: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 170s 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']} 170s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_b1: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 170s 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']} 170s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_a2: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 170s 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']} 170s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_b2: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 170s 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']} 170s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_a3: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 170s 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']} 170s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_b3: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 170s 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']} 170s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_a4: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 170s 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']} 170s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 170s 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'] 170s Aliases for _atom_type_scat.cromer_mann_b4: [] 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 170s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a3'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 170s 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']} 170s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 170s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 170s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 170s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 170s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3'] 170s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 170s Turning [0.2508, 0.2156, 0.003038] into string 170s _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]] 170s 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']} 170s 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]] 170s Multiply -1 and 13.2771 170s Multiply -13.2771 and 0.30490917676688184 170s Multiply -4.048309630851567 and 0.30490917676688184 170s Multiply 3.0485 and 0.29101898981592705 170s Multiply -1 and 5.7011 170s Multiply -5.7011 and 0.30490917676688184 170s Multiply -1.7383177076656702 and 0.30490917676688184 170s Multiply 2.2868 and 0.588587887901539 170s Multiply -1 and 0.3239 170s Multiply -0.3239 and 0.30490917676688184 170s Multiply -0.09876008235479304 and 0.30490917676688184 170s Multiply 1.5463 and 0.9703360197013864 170s Multiply -1 and 32.9089 170s Multiply -32.9089 and 0.30490917676688184 170s Multiply -10.034225607303638 and 0.30490917676688184 170s Multiply 0.867 and 0.04690985632547541 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 170s _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]] 170s Multiply -1 and 20.8439 170s Multiply -20.8439 and 0.30490917676688184 170s Multiply -6.355496389611209 and 0.30490917676688184 170s Multiply 2.31 and 0.1440133648720739 170s Multiply -1 and 10.2075 170s Multiply -10.2075 and 0.30490917676688184 170s Multiply -3.112360421847946 and 0.30490917676688184 170s Multiply 1.02 and 0.3871328922666993 170s Multiply -1 and 0.5687 170s Multiply -0.5687 and 0.30490917676688184 170s Multiply -0.1734018488273257 and 0.30490917676688184 170s Multiply 1.5886 and 0.9485015883890924 170s Multiply -1 and 51.6512 170s Multiply -51.6512 and 0.30490917676688184 170s Multiply -15.748924871021568 and 0.30490917676688184 170s Multiply 0.865 and 0.00821337203135163 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 170s _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]] 170s Multiply -1 and 10.5109 170s Multiply -10.5109 and 0.30490917676688184 170s Multiply -3.2048698660790182 and 0.30490917676688184 170s Multiply 0.493002 and 0.3763656132000125 170s Multiply -1 and 26.1257 170s Multiply -26.1257 and 0.30490917676688184 170s Multiply -7.965965679458525 and 0.30490917676688184 170s Multiply 0.322912 and 0.0881340756126474 170s Multiply -1 and 3.14236 170s Multiply -3.14236 and 0.30490917676688184 170s Multiply -0.9581344007051789 and 0.30490917676688184 170s Multiply 0.140191 and 0.7466610304373589 170s Multiply -1 and 57.7997 170s Multiply -57.7997 and 0.30490917676688184 170s Multiply -17.62365894437274 and 0.30490917676688184 170s Multiply 0.04081 and 0.004637335421289795 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s Function passed variables 0.11099266814183358 170s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 170s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real'] 170s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 170s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 170s _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]] 170s Multiply -1 and 13.2771 170s Multiply -13.2771 and 0.11099266814183358 170s Multiply -1.4736607541859386 and 0.11099266814183358 170s Multiply 3.0485 and 0.8491108472655889 170s Multiply -1 and 5.7011 170s Multiply -5.7011 and 0.11099266814183358 170s Multiply -0.6327803003434074 and 0.11099266814183358 170s Multiply 2.2868 and 0.9321756896230838 170s Multiply -1 and 0.3239 170s Multiply -0.3239 and 0.11099266814183358 170s Multiply -0.035950525211139894 and 0.11099266814183358 170s Multiply 1.5463 and 0.9960177057338953 170s Multiply -1 and 32.9089 170s Multiply -32.9089 and 0.11099266814183358 170s Multiply -3.6526466166127873 and 0.11099266814183358 170s Multiply 0.867 and 0.6666987436723893 170s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 170s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 170s _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]] 170s Multiply -1 and 20.8439 170s Multiply -20.8439 and 0.11099266814183358 170s Multiply -2.313520075481565 and 0.11099266814183358 170s Multiply 2.31 and 0.7735354603668174 170s Multiply -1 and 10.2075 170s Multiply -10.2075 and 0.11099266814183358 170s Multiply -1.1329576600577662 and 0.11099266814183358 171s Multiply 1.02 and 0.8818352837078964 171s Multiply -1 and 0.5687 171s Multiply -0.5687 and 0.11099266814183358 171s Multiply -0.06312153037226076 and 0.11099266814183358 171s Multiply 1.5886 and 0.9930184579202513 171s Multiply -1 and 51.6512 171s Multiply -51.6512 and 0.11099266814183358 171s Multiply -5.732904500727475 and 0.11099266814183358 171s Multiply 0.865 and 0.5292415332474727 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _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]] 171s Multiply -1 and 10.5109 171s Multiply -10.5109 and 0.11099266814183358 171s Multiply -1.1666328355719984 and 0.11099266814183358 171s Multiply 0.493002 and 0.8785454022227172 171s Multiply -1 and 26.1257 171s Multiply -26.1257 and 0.11099266814183358 171s Multiply -2.8997611500731013 and 0.11099266814183358 171s Multiply 0.322912 and 0.7248052890535747 171s Multiply -1 and 3.14236 171s Multiply -3.14236 and 0.11099266814183358 171s Multiply -0.34877892066217214 and 0.11099266814183358 171s Multiply 0.140191 and 0.9620278265607721 171s Multiply -1 and 57.7997 171s Multiply -57.7997 and 0.11099266814183358 171s Multiply -6.4153429207975385 and 0.11099266814183358 171s Multiply 0.04081 and 0.49063440175116674 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Function passed variables 0.11971570659257974 171s names in cat = {'_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_number', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.element_symbol', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion_source', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.length_neutron', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.electron_count', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.description', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c3'} 171s names in cat -> ['_atom_type_scat.Cromer_Mann_a4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real'] 171s _atom_type_scat.Cromer_Mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _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]] 171s Multiply -1 and 13.2771 171s Multiply -13.2771 and 0.11971570659257974 171s Multiply -1.5894774080003407 and 0.11971570659257974 171s Multiply 3.0485 and 0.8267231443789187 171s Multiply -1 and 5.7011 171s Multiply -5.7011 and 0.11971570659257974 171s Multiply -0.6825112148549564 and 0.11971570659257974 171s Multiply 2.2868 and 0.9215416430914565 171s Multiply -1 and 0.3239 171s Multiply -0.3239 and 0.11971570659257974 171s Multiply -0.03877591736533658 and 0.11971570659257974 171s Multiply 1.5463 and 0.9953686714839597 171s Multiply -1 and 32.9089 171s Multiply -32.9089 and 0.11971570659257974 171s Multiply -3.9397122166845477 and 0.11971570659257974 171s Multiply 0.867 and 0.6239747152965281 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _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]] 171s Multiply -1 and 20.8439 171s Multiply -20.8439 and 0.11971570659257974 171s Multiply -2.495342216645073 and 0.11971570659257974 171s Multiply 2.31 and 0.7417584286682923 171s Multiply -1 and 10.2075 171s Multiply -10.2075 and 0.11971570659257974 171s Multiply -1.2219980750437576 and 0.11971570659257974 171s Multiply 1.02 and 0.8639050923674326 171s Multiply -1 and 0.5687 171s Multiply -0.5687 and 0.11971570659257974 171s Multiply -0.0680823223392001 and 0.11971570659257974 171s Multiply 1.5886 and 0.9918826021322389 171s Multiply -1 and 51.6512 171s Multiply -51.6512 and 0.11971570659257974 171s Multiply -6.183459904354655 and 0.11971570659257974 171s Multiply 0.865 and 0.4769911834315142 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 171s _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]] 171s Multiply -1 and 10.5109 171s Multiply -10.5109 and 0.11971570659257974 171s Multiply -1.2583198204239463 and 0.11971570659257974 171s Multiply 0.493002 and 0.8601567435315477 171s Multiply -1 and 26.1257 171s Multiply -26.1257 and 0.11971570659257974 171s Multiply -3.1276566357257605 and 0.11971570659257974 171s Multiply 0.322912 and 0.6876814038335244 171s Multiply -1 and 3.14236 171s Multiply -3.14236 and 0.11971570659257974 171s Multiply -0.37618984776825887 and 0.11971570659257974 171s Multiply 0.140191 and 0.9559632257698577 171s Multiply -1 and 57.7997 171s Multiply -57.7997 and 0.11971570659257974 171s Multiply -6.919531926339132 and 0.11971570659257974 171s Multiply 0.04081 and 0.43675772011205416 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 171s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 171s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 171s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 171s 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']} 171s 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}] 171s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 171s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 171s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13'] 171s _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)'] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 171s 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'])] 171s Executing function for _atom_site.site_symmetry_multiplicity: 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 171s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 171s Executing function for _atom_site.fract_xyz: 171s _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)'] 171s _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)'] 171s _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)'] 171s Function passed variables 0.5505 0.6374 0.1605 171s Function passed variables 0.4009 0.5162 0.229 171s Function passed variables 0.2501 0.5707 0.6014 171s Function passed variables 0.417 0.693 0.4954 171s Function passed variables 0.3145 0.6704 0.6425 171s Function passed variables 0.2789 0.7488 0.8378 171s Function passed variables 0.3417 0.8529 0.8859 171s Function passed variables 0.4445 0.8778 0.7425 171s Function passed variables 0.4797 0.7975 0.5487 171s Function passed variables 0.4549 0.6092 0.2873 171s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z'] 171s _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)'] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s 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']} 171s 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]] 171s Function passed variables [0.5505, 0.6374, 0.1605] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.operation_xyz'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 171s Aliases for _space_group_symop.r: [] 171s Executing function for _space_group_symop.r: 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 171s Aliases for _space_group_symop.seitz_matrix: [] 171s Executing function for _space_group_symop.seitz_matrix: 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s Function passed variables '+x,+y,+z' 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Function passed variables '1/2-x,1/2+y,-z' 171s Multiply 1 and 1 171s Multiply -1 and 1 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply -1 and 1 171s Function passed variables '-x,-y,-z' 171s Multiply -1 and 1 171s Multiply -1 and 1 171s Multiply -1 and 1 171s Function passed variables '1/2+x,1/2-y,+z' 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply -1 and 1 171s Multiply 1 and 1 171s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 171s _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'] 171s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s 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']} 171s 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]]] 171s 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]] 171s 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]] 171s 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]] 171s 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]] 171s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 171s _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]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s 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']} 171s 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]]] 171s 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] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 171s Aliases for _space_group_symop.t: [] 171s Executing function for _space_group_symop.t: 171s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Function passed variables array([[1., 0., 0., 0.], 171s [0., 1., 0., 0.], 171s [0., 0., 1., 0.], 171s [0., 0., 0., 1.]]) 171s Function passed variables array([[-1. , 0. , 0. , 0.5], 171s [ 0. , 1. , 0. , 0.5], 171s [ 0. , 0. , -1. , 0. ], 171s [ 0. , 0. , 0. , 1. ]]) 171s Function passed variables array([[-1., 0., 0., 0.], 171s [ 0., -1., 0., 0.], 171s [ 0., 0., -1., 0.], 171s [ 0., 0., 0., 1.]]) 171s Function passed variables array([[ 1. , 0. , 0. , 0.5], 171s [ 0. , -1. , 0. , 0.5], 171s [ 0. , 0. , 1. , 0. ], 171s [ 0. , 0. , 0. , 1. ]]) 171s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 171s _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]]] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s 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']} 171s 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]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 171s Aliases for _space_group.multiplicity: [] 171s Executing function for _space_group.multiplicity: 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Set _space_group.multiplicity to derived value 4 171s Function passed variables [0.4009, 0.5162, 0.229] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.2501, 0.5707, 0.6014] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.417, 0.693, 0.4954] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.3145, 0.6704, 0.6425] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.2789, 0.7488, 0.8378] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.3417, 0.8529, 0.8859] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.4445, 0.8778, 0.7425] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.4797, 0.7975, 0.5487] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.4549, 0.6092, 0.2873] 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.fract_xyz'] 171s _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)'] 171s _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] 171s 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']} 171s 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] 171s _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'] 171s Multiply 4.0 and 1.0 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 171s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 171s Executing function for _atom_site.type_symbol: 171s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s Function passed variables 'o1' 171s Function passed variables 'o2' 171s Function passed variables 'o3' 171s Function passed variables 'c1' 171s Function passed variables 'c2' 171s Function passed variables 'c3' 171s Function passed variables 'c4' 171s Function passed variables 'c5' 171s Function passed variables 'c6' 171s Function passed variables 'c7' 171s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.fract_xyz'] 171s _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)'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s 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']} 171s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s 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]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 171s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 171s Executing function for _atom_type_scat.dispersion: 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s Function passed variables 0.047 0.032 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 171s Aliases for _reflns.apply_dispersion_to_fcalc: [] 171s **Tried pullbacks, obtained for reflns {} 171s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 171s Function passed variables 0.017 0.009 171s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 171s Function passed variables 0.0 0.0 171s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 171s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 171s Turning [0.2508, 0.2156, 0.003038] into string 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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']} 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.072055605205534+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 171s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 171s Executing function for _atom_site.tensor_beta: 171s _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)'] 171s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 171s Function passed variables 'o1' 'uani' 0.035 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 171s Aliases for _atom_site_aniso.matrix_u: [] 171s Executing function for _atom_site_aniso.matrix_u: 171s _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)'] 171s _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)'] 171s _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)'] 171s _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)'] 171s _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)'] 171s _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)'] 171s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 171s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 171s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 171s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 171s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 171s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 171s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 171s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 171s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 171s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 171s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_11'] 171s _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)'] 171s _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]]] 171s 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']} 171s 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]]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 171s Aliases for _cell.convert_uij_to_betaij: [] 171s Executing function for _cell.convert_uij_to_betaij: 171s Multiply 1.4142 and 3.141592653589793 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 171s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 171s Executing function for _cell.reciprocal_length_a: 171s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 171s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 171s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 171s Executing function for _cell.reciprocal_length_b: 171s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 171s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 171s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 171s Executing function for _cell.reciprocal_length_c: 171s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 171s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 171s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 171s [0. , 0.08920574, 0. ], 171s [0. , 0. , 0.20327278]]) 171s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Multiply matrix([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 171s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 171s [-0.00317061, 0.01307879, -0.00277429], 171s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'o2' 'uiso' 0.033 None 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 171s Aliases for _cell.convert_uiso_to_uij: [] 171s Executing function for _cell.convert_uiso_to_uij: 171s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 171s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 171s Executing function for _cell.reciprocal_angle_beta: 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply 1.0 and 1.0 171s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 171s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 171s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 171s Executing function for _cell.reciprocal_angle_alpha: 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply -0.014539825647274367 and 6.123233995736766e-17 171s _cell.angle_alpha: is_value False provide_value True value '90.00000' 171s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 171s _cell.angle_gamma: is_value False provide_value True value '90.00000' 171s Multiply 0.9998942911478927 and 1.0 171s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 171s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 171s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 171s 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]] 171s 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]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 171s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 171s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 171s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 171s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 171s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'o3' 'uani' 0.043 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 171s [-0.003, 0.033, -0.007], 171s [ 0.018, -0.007, 0.064]]) 171s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 171s [-0.00118898, 0.01307879, -0.00277429], 171s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c1' 'uani' 0.029 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 171s [ 0. , 0.036, -0.004], 171s [ 0.005, -0.004, 0.023]]) 171s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 171s [ 0. , 0.01426777, -0.00158531], 171s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c2' 'uani' 0.031 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 171s [ 0.003, 0.032, -0.007], 171s [ 0.003, -0.007, 0.035]]) 171s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 171s [ 0.00118898, 0.01268246, -0.00277429], 171s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c3' 'uani' 0.04 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 171s [ 0.011, 0.041, -0.01 ], 171s [ 0.003, -0.01 , 0.035]]) 171s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 171s [ 0.0043596 , 0.0162494 , -0.00396327], 171s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c4' 'uani' 0.045 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 171s [ 0.014, 0.034, -0.01 ], 171s [-0.006, -0.01 , 0.045]]) 171s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 171s [ 0.00554858, 0.01347511, -0.00396327], 171s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c5' 'uani' 0.045 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 171s [ 0.011, 0.042, -0.01 ], 171s [-0.002, -0.01 , 0.035]]) 171s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 171s [ 0.0043596 , 0.01664573, -0.00396327], 171s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c6' 'uani' 0.038 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 171s [ 0.003, 0.026, -0.005], 171s [-0.002, -0.005, 0.044]]) 171s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 171s [ 0.00118898, 0.0103045 , -0.00198163], 171s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Function passed variables 'c7' 'uani' 0.029 None 171s names in cat = {'_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su'} 171s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U'] 171s _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)'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s _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]]] 171s _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]] 171s Multiply array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 171s [ 0.005, 0.028, -0.002], 171s [ 0.006, -0.002, 0.031]]) 171s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 171s [ 0.00198163, 0.01109715, -0.00079265], 171s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 171s [0. , 0.39632687, 0. ], 171s [0. , 0. , 0.90310853]]) 171s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.fract_xyz'] 171s _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)'] 171s _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]]] 171s 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']} 171s 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]]] 171s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 171s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 171s Aliases for _space_group_symop.rt: [] 171s Executing function for _space_group_symop.rt: 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Function passed variables array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Function passed variables array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Function passed variables array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Function passed variables array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.r', '_space_group_symop.operation_xyz'] 171s _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]]] 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s 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']} 171s 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]]] 171s 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]] 171s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 171s Multiply 6.283185307179586 and 0.48150000000000004 171s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 171s Multiply 6.283185307179586 and -0.48150000000000004 171s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 171s Multiply 6.283185307179586 and -0.48150000000000004 171s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 171s Multiply 6.283185307179586 and 0.48150000000000004 171s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.072055605205534+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.687 171s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 171s Multiply 6.283185307179586 and -0.687 171s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 171s Multiply 6.283185307179586 and -0.687 171s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.687 171s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.072055605205534+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 171s Multiply 6.283185307179586 and 1.8042000000000002 171s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 171s Multiply 6.283185307179586 and -1.8042000000000002 171s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 171s Multiply 6.283185307179586 and -1.8042000000000002 171s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 171s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 171s Multiply 6.283185307179586 and 1.8042000000000002 171s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 171s Multiply 6.283185307179586 and 1.4862 171s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 171s Multiply 6.283185307179586 and -1.4862 171s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 171s Multiply 6.283185307179586 and -1.4862 171s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 171s Multiply 6.283185307179586 and 1.4862 171s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 171s Multiply 6.283185307179586 and 1.9274999999999998 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 171s Multiply 6.283185307179586 and -1.9274999999999998 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 171s Multiply 6.283185307179586 and -1.9274999999999998 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 171s Multiply 6.283185307179586 and 1.9274999999999998 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 171s Multiply 6.283185307179586 and 2.5134 171s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 171s Multiply 6.283185307179586 and -2.5134 171s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 171s Multiply 6.283185307179586 and -2.5134 171s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 171s Multiply 6.283185307179586 and 2.5134 171s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 171s Multiply 6.283185307179586 and 2.6577 171s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 171s Multiply 6.283185307179586 and -2.6577 171s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 171s Multiply 6.283185307179586 and -2.6577 171s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 171s Multiply 6.283185307179586 and 2.6577 171s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 171s Multiply 6.283185307179586 and 2.2275 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 171s Multiply 6.283185307179586 and -2.2275 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 171s Multiply 6.283185307179586 and -2.2275 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 171s Multiply 6.283185307179586 and 2.2275 171s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 171s Multiply 6.283185307179586 and 1.6461 171s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 171s Multiply 6.283185307179586 and -1.6461 171s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 171s Multiply 6.283185307179586 and -1.6461 171s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 171s Multiply 6.283185307179586 and 1.6461 171s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (2.474040613088555+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 171s Multiply 6.283185307179586 and 0.8619 171s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 171s Multiply 6.283185307179586 and -0.8619 171s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 171s Multiply 6.283185307179586 and -0.8619 171s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 171s Multiply -1 and array([0, 0, 3]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 171s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 171s Multiply 6.283185307179586 and 0.8619 171s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 171s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 171s names in cat -> ['_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol'] 171s _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)'] 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (7.136183774059499+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 171s Multiply 6.283185307179586 and 0.7978999999999999 171s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 171s Multiply 6.283185307179586 and 0.9769 171s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 171s Multiply 6.283185307179586 and -0.7978999999999999 171s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 171s Multiply 6.283185307179586 and 0.023100000000000037 171s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (7.136183774059499+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.7452 171s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 171s Multiply 6.283185307179586 and 0.7872 171s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 171s Multiply 6.283185307179586 and -0.7452 171s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 171s Multiply 6.283185307179586 and 0.21280000000000002 171s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (7.136183774059499+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 171s Multiply 6.283185307179586 and 1.1721 171s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 171s Multiply 6.283185307179586 and 0.46929999999999994 171s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 171s Multiply 6.283185307179586 and -1.1721 171s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 171s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 171s Multiply 6.283185307179586 and 0.5307000000000001 171s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 171s Multiply 6.283185307179586 and 1.1884 171s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 171s Multiply 6.283185307179586 and 0.6976 171s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 171s Multiply 6.283185307179586 and -1.1884 171s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 171s Multiply 6.283185307179586 and 0.30240000000000006 171s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 171s Multiply 6.283185307179586 and 1.3129 171s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 171s Multiply 6.283185307179586 and 0.5278999999999999 171s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 171s Multiply 6.283185307179586 and -1.3129 171s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 171s Multiply 6.283185307179586 and 0.47209999999999996 171s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.972555898138409 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 171s Multiply 6.283185307179586 and 1.5866 171s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.958730971732089 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 171s Multiply 6.283185307179586 and 0.41100000000000014 171s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.972555898138409 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 171s Multiply 6.283185307179586 and -1.5866 171s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.958730971732089 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 171s Multiply 6.283185307179586 and 0.589 171s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 171s Multiply 6.283185307179586 and 1.7388 171s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 171s Multiply 6.283185307179586 and 0.46699999999999997 171s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 171s Multiply 6.283185307179586 and -1.7388 171s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 171s Multiply 6.283185307179586 and 0.533 171s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.972403145927135 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 171s Multiply 6.283185307179586 and 1.6203 171s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 171s Multiply 6.283185307179586 and 0.6353000000000001 171s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.972403145927135 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 171s Multiply 6.283185307179586 and -1.6203 171s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 171s Multiply 6.283185307179586 and 0.3647 171s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 171s Multiply 6.283185307179586 and 1.3462 171s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 171s Multiply 6.283185307179586 and 0.7487999999999999 171s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 171s Multiply 6.283185307179586 and -1.3462 171s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 171s Multiply 6.283185307179586 and 0.2512 171s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.954241951340578+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 171s Multiply 6.283185307179586 and 0.8965 171s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 171s Multiply 6.283185307179586 and 0.8219 171s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 171s Multiply 6.283185307179586 and -0.8965 171s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 171s Multiply -1 and array([0, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 171s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 171s Multiply 6.283185307179586 and 0.17810000000000004 171s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 171s names in cat = {'_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site.label_component_6', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.attached_hydrogens', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.adp_type', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su'} 171s names in cat -> ['_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site_aniso.U_13', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol'] 171s _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)'] 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (7.0055715899384134+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 171s Multiply 6.283185307179586 and 1.3484 171s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 171s Multiply 6.283185307179586 and 0.9264 171s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 171s Multiply 6.283185307179586 and -1.3484 171s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 171s [-0.00122291, 0.00518347, -0.00250548], 171s [ 0.00592163, -0.00250548, 0.03507102]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 171s Multiply 6.283185307179586 and 1.0736 171s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (7.0055715899384134+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 171s Multiply 6.283185307179586 and 1.1461000000000001 171s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 171s Multiply 6.283185307179586 and 0.8863 171s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 171s Multiply 6.283185307179586 and -1.1461000000000001 171s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 171s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 171s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 171s Multiply 6.283185307179586 and 1.1137000000000001 171s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (7.0055715899384134+0.032j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 171s Multiply 6.283185307179586 and 1.4222000000000001 171s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 171s Multiply 6.283185307179586 and 0.7192 171s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 171s Multiply 6.283185307179586 and -1.4222000000000001 171s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 171s [-0.00045859, 0.00518347, -0.00250548], 171s [ 0.00626996, -0.00250548, 0.05219872]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 171s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 171s Multiply 6.283185307179586 and 1.2808000000000002 171s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 171s Multiply 6.283185307179586 and 1.6054 171s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.965677067624235 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 171s Multiply 6.283185307179586 and 0.7806 171s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 171s Multiply 6.283185307179586 and -1.6054 171s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 171s [ 0. , 0.0056547 , -0.0014317 ], 171s [ 0.00174166, -0.0014317 , 0.01875892]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.965677067624235 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 171s Multiply 6.283185307179586 and 1.2194 171s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 171s Multiply 6.283185307179586 and 1.6274 171s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 171s Multiply 6.283185307179586 and 0.7133999999999999 171s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 171s Multiply 6.283185307179586 and -1.6274 171s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 171s [ 0.00045859, 0.0050264 , -0.00250548], 171s [ 0.00104499, -0.00250548, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 171s Multiply 6.283185307179586 and 1.2866 171s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 171s Multiply 6.283185307179586 and 1.8655 171s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 171s Multiply 6.283185307179586 and 0.6321000000000002 171s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 171s Multiply 6.283185307179586 and -1.8655 171s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 171s [ 0.00168151, 0.00644007, -0.00357926], 171s [ 0.00104499, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 171s Multiply 6.283185307179586 and 1.3679 171s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 171s Multiply 6.283185307179586 and 2.0805 171s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 171s Multiply 6.283185307179586 and 0.6253000000000001 171s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 171s Multiply 6.283185307179586 and -2.0805 171s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 171s [ 0.0021401 , 0.00534055, -0.00357926], 171s [-0.00208999, -0.00357926, 0.03670223]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 171s Multiply 6.283185307179586 and 1.3747 171s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 171s Multiply 6.283185307179586 and 2.0648 171s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 171s Multiply 6.283185307179586 and 0.6908 171s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 171s Multiply 6.283185307179586 and -2.0648 171s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 171s [ 0.00168151, 0.00659715, -0.00357926], 171s [-0.00069666, -0.00357926, 0.02854618]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 171s Multiply 6.283185307179586 and 1.3092000000000001 171s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 171s Multiply 6.283185307179586 and 1.8259 171s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 171s Multiply 6.283185307179586 and 0.7690999999999999 171s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 171s Multiply 6.283185307179586 and -1.8259 171s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 171s [ 0.00045859, 0.00408395, -0.00178963], 171s [-0.00069666, -0.00178963, 0.03588662]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 171s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 171s Multiply 6.283185307179586 and 1.2309 171s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 171s _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] 171s _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'] 171s Multiply 4.0 and 1.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 171s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 171s _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'] 171s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 171s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 171s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 171s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 171s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 171s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 171s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 171s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 171s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 171s _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]] 171s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 171s 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)] 171s Multiply 4.0 and (4.815547239854071+0.009j) 171s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 171s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T'] 171s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s _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]]] 171s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) 171s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 171s Multiply 6.283185307179586 and 1.3514 171s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 171s Multiply 6.283185307179586 and 0.8669999999999999 171s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s _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]]] 171s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 171s [ 0.00076432, 0.0043981 , -0.00071585], 171s [ 0.00208999, -0.00071585, 0.02528376]]) 171s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) 171s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 171s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 171s Multiply 6.283185307179586 and -1.3514 171s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 171s Multiply -1 and array([1, 1, 1]) 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) 173s _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]]]x 173s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 173s [ 0.00076432, 0.0043981 , -0.00071585], 173s [ 0.00208999, -0.00071585, 0.02528376]]) 173s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 173s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 173s [ 0., -1., 0.], 173s [ 0., 0., 1.]]) 173s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 173s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 173s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 173s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 173s Multiply array([[ 1., 0., 0.], 173s [ 0., -1., 0.], 173s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 173s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 173s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 173s Multiply 6.283185307179586 and 1.133 173s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 173s _space_group.multiplicity: is_value True provide_value True value 4 173s Adding _refln.f_complex, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 173s _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 173s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 173s 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']} 173s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 173s Function passed variables (-24.483011935688943-0.14531513873147284j) 173s Function passed variables (-32.10013070476691-0.022105624142555236j) 173s Function passed variables (6.968572973478574+0.03567944175180271j) 173s Adding _refln.f_calc, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.f_complex', '_refln.index_h', '_refln.hkl', '_refln.index_l', '_refln.index_k'] 173s _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 173s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 173s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 173s 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']} 173s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 173s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 173s CIF_CORE3.0.06 is a DDLm dictionary 173s Import mode All applied to following frames 174s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 174s COM_VAL1.4.05 is a DDLm dictionary 174s Import mode All applied to following frames 174s [] 174s Loopable cats:[] 174s Expansion list:{} 174s Expansion cat/obj values: {} 174s Keys for categories{} 174s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 174s TEMPL_ATTR1.4.08 is a DDLm dictionary 174s Import mode All applied to following frames 174s [] 174s Loopable cats:[] 174s Expansion list:{} 174s Expansion cat/obj values: {} 174s Keys for categories{} 174s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 174s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 174s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 174s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 174s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 174s Doing full dictionary initialisation 174s Target id: _refln.f_squared_calc 174s Target id: _space_group.crystal_system 174s Target id: geom_angle 174s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 174s dmin = ciffile['_geom.bond_distance_min'] 174s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for i in __loop_range1: 174s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 174s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for j in __loop_range2: 174s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 174s continue 174s 174s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 174s 174s d1 = numpy.linalg.norm( v1) 174s 174s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 174s continue 174s 174s 174s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 174s 174s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range3 = range(len(ciffile[__pycitems[0]])) 174s __loop_range3 = [a for a in __loop_range3 if a > j] 174s for k in __loop_range3: 174s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 174s continue 174s 174s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 174s 174s d2 = numpy.linalg.norm( v2) 174s 174s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 174s continue 174s 174s 174s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 174s 174s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 174s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 174s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 174s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 174s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 174s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 174s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 174s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 174s 174s 174s 174s 174s 174s 174s 174s 174s Target id: _model_site.radius_contact 174s Found explicit loop category alias: m for model_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s Target id: _cell.convert_uiso_to_uij 174s Found explicit loop category alias: c for cell 174s Target id: _atom_sites_cartn_transform.mat_33 174s Target id: _display_colour.rgb 174s Found explicit loop category alias: c for display_colour 174s Target id: _cell.vector_c 174s Target id: _cell.atomic_mass 174s Target id: _refln.form_factor_table 174s Found explicit loop category alias: r for refln 174s Target id: _cell.reciprocal_metric_tensor 174s Found explicit loop category alias: c for cell 174s Target id: _cell.vector_b 174s Target id: _atom_sites_fract_transform.matrix 174s Found explicit loop category alias: a for atom_sites_fract_transform 174s Target id: _refln.d_spacing 174s Target id: _model_site.radius_bond 174s Found explicit loop category alias: m for model_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s Target id: _space_group_symop.seitz_matrix 174s Target id: _atom_type_scat.cromer_mann_coeffs 174s Found explicit loop category alias: t for atom_type_scat 174s Target id: _cell.reciprocal_angle_beta 174s Found explicit loop category alias: c for cell 174s Target id: _geom_hbond.angle_dha 174s Found explicit loop category alias: a for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _space_group.multiplicity 174s Target id: _atom_type_scat.hi_ang_fox_coeffs 174s Found explicit loop category alias: t for atom_type_scat 174s Target id: atom_type 174s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 174s typelist = list() 174s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_atom_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for __pi1 in __loop_range1: 174s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 174s if type not in typelist: 174s typelist = drel_runtime.aug_append(typelist,type) 174s 174s 174s 174s for type in copy(typelist): 174s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 174s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 174s 174s 174s 174s Target id: _refln.f_meas_su 174s Target id: _exptl_crystal.f_000 174s Target id: _cell.reciprocal_length_c 174s Target id: _cell.reciprocal_length_a 174s Target id: _atom_site.tensor_beta 174s Found explicit loop category alias: a for atom_site 174s Target id: _atom_sites_cartn_transform.mat_11 174s Target id: _atom_sites_cartn_transform.mat_22 174s Target id: _refln.phase_calc 174s Target id: _refine_ls.r_factor_all 174s Target id: _atom_site_aniso.type_symbol 174s Target id: _geom_hbond.distance_dh 174s Found explicit loop category alias: g for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _atom_type_scat.dispersion 174s Found explicit loop category alias: s for atom_type_scat 174s Target id: _space_group_symop.rt 174s Target id: _exptl_crystal.density_diffrn 174s Target id: _geom_angle.value 174s Found explicit loop category alias: a for geom_angle 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _cell.reciprocal_vector_a 174s Found explicit loop category alias: c for cell 174s Target id: _atom_sites_cartn_transform.mat_23 174s Target id: _cell_measurement_refln.hkl 174s Found explicit loop category alias: c for cell_measurement_refln 174s Target id: _cell.vector_a 174s Target id: _refln.sin_theta_over_lambda 174s Found explicit loop category alias: r for refln 174s Target id: _refln.f_meas 174s Target id: _atom_site.site_symmetry_multiplicity 174s Found explicit loop category alias: a for atom_site 174s Target id: _cell.reciprocal_vector_c 174s Found explicit loop category alias: c for cell 174s Target id: geom_torsion 174s Syntax error at position 1410, line 57090 token =, value = 174s Surrounding text: .atom_site_label_1 = m1.label 174s .atom_site_label_2 *= m2.label 174s .atom_site_label_3 = m3.label 174s 174s Syntax error in method for geom_torsion; leaving as is 174s ("", 'SyntaxError()') 174s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 174s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 174s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 174s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 174s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 174s tok = call_errorfunc(self.errorfunc, errtoken, self) 174s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 174s r = errorfunc(token) 174s ^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 174s raise SyntaxError 174s None 174s Target id: _cell.orthogonal_matrix 174s Found explicit loop category alias: c for cell 174s Target id: _geom_hbond.distance_ha 174s Found explicit loop category alias: g for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _refln.a_meas 174s Target id: _atom_site_aniso.matrix_u 174s Found explicit loop category alias: a for atom_site_aniso 174s Target id: _refine_diff.density_min 174s Target id: _geom_bond.distance 174s Found explicit loop category alias: b for geom_bond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _cell.metric_tensor 174s Found explicit loop category alias: c for cell 174s Target id: _geom_contact.distance 174s Found explicit loop category alias: c for geom_contact 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: model_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 174s atomlist = list() 174s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_atom_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for __pi1 in __loop_range1: 174s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 174s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 174s 174s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 174s 174s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 174s 174s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 174s 174s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 174s 174s 174s molelist = list() 174s dmin = ciffile['_geom.bond_distance_min'] 174s m = 0 174s n = 0 174s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 174s if m1!=0: 174s continue 174s 174s m = drel_runtime.aug_add(m,1) 174s 174s n = drel_runtime.aug_add(n,1) 174s 174s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 174s 174s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 174s 174s while True: 174s connect = "no" 174s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 174s if m2!=m: 174s continue 174s 174s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 174s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 174s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_space_group_symop.id'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for ns in __loop_range2: 174s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 174s bxyz,tran = Closest( axyz,a2,ciffile) 174s 174s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 174s 174s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 174s 174s if d>dmin and d %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for __pi1 in __loop_range1: 174s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 174s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 174s 174s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for __pi2 in __loop_range2: 174s if ciffile["_model_site.symop"][__pi2]!='1_555': 174s continue 174s 174s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 174s 174s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 174s 174s label = ciffile["_model_site.label"][__pi2] 174s 174s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_space_group_symop.id'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range3 = range(len(ciffile[__pycitems[0]])) 174s for ns in __loop_range3: 174s 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]) 174s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 174s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 174s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 174s tran = list( StarList([i,j,k])) 174s bxyz = drel_runtime.drel_add(axyz,tran) 174s 174s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 174s 174s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 174s 174s if dradc: 174s continue 174s 174s 174s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 174s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 174s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 174s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 174s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s Target id: _reflns.limit_max 174s Found explicit loop category alias: t for reflns 174s Target id: _diffrn_orient_matrix.ubij 174s Found explicit loop category alias: o for diffrn_orient_matrix 174s Target id: _atom_type_scat.dispersion_imag 174s Found explicit loop category alias: q for atom_type_scat 174s Target id: _cell.volume 174s Found explicit loop category alias: c for cell 174s Target id: _diffrn_reflns.limit_min 174s Found explicit loop category alias: t for diffrn_reflns 174s Target id: _atom_sites_cartn_transform.mat_12 174s Target id: _space_group_symop.id 174s Target id: _atom_sites_cartn_transform.vector 174s Target id: _exptl_crystal.colour 174s Target id: _refln.intensity_calc 174s Target id: _cell.reciprocal_vector_b 174s Found explicit loop category alias: c for cell 174s Target id: _space_group_symop.r 174s Target id: _geom_hbond.distance_da 174s Found explicit loop category alias: g for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _refln.f_calc 174s Target id: geom_bond 174s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 174s dmin = ciffile['_geom.bond_distance_min'] 174s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for i in __loop_range1: 174s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 174s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for j in __loop_range2: 174s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 174s continue 174s 174s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 174s 174s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 174s continue 174s 174s 174s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 174s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 174s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 174s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 174s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 174s 174s 174s 174s 174s 174s 174s Target id: _cell.reciprocal_angle_gamma 174s Found explicit loop category alias: c for cell 174s Target id: _cell.reciprocal_orthogonal_matrix 174s Target id: _atom_sites_cartn_transform.mat_31 174s Target id: _atom_site.fract_xyz 174s Found explicit loop category alias: a for atom_site 174s Target id: _atom_sites_cartn_transform.matrix 174s Target id: _refln.b_calc 174s 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 }'] 174s 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 }"] 174s 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 }"] 174s 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 }'] 174s 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 }"] 174s 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 }'] 174s 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 }"] 174s Set sub_subject to space_group_symop 174s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 174s def SymEquiv (c,x,ciffile): 174s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 174s 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)) 174s 174s 174s return SymEquiv 174s 174s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 174s def SymLat (s,ciffile): 174s if s[0]==' ': 174s v = StarList([5,5,5]) 174s 174s else: 174s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 174s 174s SymLat = numpy.subtract(v,5) 174s 174s 174s return SymLat 174s 174s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 174s def AtomType (s,ciffile): 174s m = len( s) 174s n = 1 174s 174s if m>1 and s[1] not in '0123456789': 174s n = 2 174s 174s 174s if m>2 and s[2] in '+-': 174s n = 3 174s 174s 174s if m>3 and s[3] in '+-': 174s n = 4 174s 174s 174s AtomType = s[0:n] 174s 174s 174s return AtomType 174s 174s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 174s def SeitzFromJones (j,ciffile): 174s joneschrs = "123456xyz/,+- " 174s 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') 174s 174s axis = 0 174s 174s sign = 1 174s 174s inum = 0 174s 174s for i in range(0,numpy.subtract(len( j),1)+1,1): 174s c = j[i] 174s if c not in joneschrs: 174s print( 'illegal char in symmetry xyz') 174s 174s 174s if c==' ': 174s continue 174s 174s 174s if c==',': 174s axis = drel_runtime.aug_add(axis,1) 174s inum = 0 174s 174s sign = 1 174s 174s 174s elif c=='+': 174s sign = drel_runtime.drel_dot(+1,1) 174s 174s elif c=='-': 174s sign = drel_runtime.drel_dot(-1,1) 174s 174s elif c=='x': 174s s[axis,0] = sign 174s 174s elif c=='y': 174s s[axis,1] = sign 174s 174s elif c=='z': 174s s[axis,2] = sign 174s 174s else: 174s if inum==0: 174s m = int( c) 174s 174s if inum==1 and c!='/': 174s print( 'illegal num in symmetry xyz') 174s 174s 174s if inum==2: 174s n = int( c) 174s if n==5: 174s print( 'illegal translation in symmetry xyz') 174s 174s 174s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 174s 174s sign = 1 174s 174s 174s 174s inum = drel_runtime.aug_add(inum,1) 174s 174s 174s 174s 174s 174s SeitzFromJones = s 174s 174s 174s return SeitzFromJones 177s . 177s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 177s def Symop (n,t,ciffile): 177s d = drel_runtime.drel_add(t,5) 177s 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])) 177s 177s 177s return Symop 177s 177s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 177s def Closest (v,w,ciffile): 177s d = numpy.subtract(v,w) 177s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 177s 177s Closest = list( [drel_runtime.drel_add(v,t),t]) 177s 177s 177s return Closest 177s 177s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 177s def SymKey (s,ciffile): 177s if s=='.': 177s n = 1 177s 177s else: 177s n = int( s[0]) 177s 177s SymKey = n 177s 177s 177s return SymKey 177s 177s CIF_CORE3.0.06 is a DDLm dictionary 177s Import mode All applied to following frames 177s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 177s COM_VAL1.4.05 is a DDLm dictionary 177s Import mode All applied to following frames 177s [] 177s Loopable cats:[] 177s Expansion list:{} 177s Expansion cat/obj values: {} 177s Keys for categories{} 177s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 177s TEMPL_ATTR1.4.08 is a DDLm dictionary 177s Import mode All applied to following frames 177s [] 177s Loopable cats:[] 177s Expansion list:{} 177s Expansion cat/obj values: {} 177s Keys for categories{} 177s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 177s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 177s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 177s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 177s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 177s Doing full dictionary initialisation 177s Target id: _refln.f_squared_calc 177s Target id: _space_group.crystal_system 177s Target id: geom_angle 177s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 177s dmin = ciffile['_geom.bond_distance_min'] 177s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for i in __loop_range1: 177s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 177s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for j in __loop_range2: 177s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 177s continue 177s 177s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 177s 177s d1 = numpy.linalg.norm( v1) 177s 177s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 177s continue 177s 177s 177s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 177s 177s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range3 = range(len(ciffile[__pycitems[0]])) 177s __loop_range3 = [a for a in __loop_range3 if a > j] 177s for k in __loop_range3: 177s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 177s continue 177s 177s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 177s 177s d2 = numpy.linalg.norm( v2) 177s 177s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 177s continue 177s 177s 177s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 177s 177s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 177s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 177s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 177s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 177s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 177s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 177s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 177s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 177s 177s 177s 177s 177s 177s 177s 177s 177s Target id: _model_site.radius_contact 177s Found explicit loop category alias: m for model_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s Target id: _cell.convert_uiso_to_uij 177s Found explicit loop category alias: c for cell 177s Target id: _atom_sites_cartn_transform.mat_33 177s Target id: _display_colour.rgb 177s Found explicit loop category alias: c for display_colour 177s Target id: _cell.vector_c 177s Target id: _cell.atomic_mass 177s Target id: _refln.form_factor_table 177s Found explicit loop category alias: r for refln 177s Target id: _cell.reciprocal_metric_tensor 177s Found explicit loop category alias: c for cell 177s Target id: _cell.vector_b 177s Target id: _atom_sites_fract_transform.matrix 177s Found explicit loop category alias: a for atom_sites_fract_transform 177s Target id: _refln.d_spacing 177s Target id: _model_site.radius_bond 177s Found explicit loop category alias: m for model_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s Target id: _space_group_symop.seitz_matrix 177s Target id: _atom_type_scat.cromer_mann_coeffs 177s Found explicit loop category alias: t for atom_type_scat 177s Target id: _cell.reciprocal_angle_beta 177s Found explicit loop category alias: c for cell 177s Target id: _geom_hbond.angle_dha 177s Found explicit loop category alias: a for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _space_group.multiplicity 177s Target id: _atom_type_scat.hi_ang_fox_coeffs 177s Found explicit loop category alias: t for atom_type_scat 177s Target id: atom_type 177s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 177s typelist = list() 177s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_atom_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 177s if type not in typelist: 177s typelist = drel_runtime.aug_append(typelist,type) 177s 177s 177s 177s for type in copy(typelist): 177s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 177s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 177s 177s 177s 177s Target id: _refln.f_meas_su 177s Target id: _exptl_crystal.f_000 177s Target id: _cell.reciprocal_length_c 177s Target id: _cell.reciprocal_length_a 177s Target id: _atom_site.tensor_beta 177s Found explicit loop category alias: a for atom_site 177s Target id: _atom_sites_cartn_transform.mat_11 177s Target id: _atom_sites_cartn_transform.mat_22 177s Target id: _refln.phase_calc 177s Target id: _refine_ls.r_factor_all 177s Target id: _atom_site_aniso.type_symbol 177s Target id: _geom_hbond.distance_dh 177s Found explicit loop category alias: g for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _atom_type_scat.dispersion 177s Found explicit loop category alias: s for atom_type_scat 177s Target id: _space_group_symop.rt 177s Target id: _exptl_crystal.density_diffrn 177s Target id: _geom_angle.value 177s Found explicit loop category alias: a for geom_angle 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _cell.reciprocal_vector_a 177s Found explicit loop category alias: c for cell 177s Target id: _atom_sites_cartn_transform.mat_23 177s Target id: _cell_measurement_refln.hkl 177s Found explicit loop category alias: c for cell_measurement_refln 177s Target id: _cell.vector_a 177s Target id: _refln.sin_theta_over_lambda 177s Found explicit loop category alias: r for refln 177s Target id: _refln.f_meas 177s Target id: _atom_site.site_symmetry_multiplicity 177s Found explicit loop category alias: a for atom_site 177s Target id: _cell.reciprocal_vector_c 177s Found explicit loop category alias: c for cell 177s Target id: geom_torsion 177s Syntax error at position 1410, line 63144 token =, value = 177s Surrounding text: .atom_site_label_1 = m1.label 177s .atom_site_label_2 *= m2.label 177s .atom_site_label_3 = m3.label 177s 177s Syntax error in method for geom_torsion; leaving as is 177s ("", 'SyntaxError()') 177s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 177s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 177s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 177s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 177s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 177s tok = call_errorfunc(self.errorfunc, errtoken, self) 177s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 177s r = errorfunc(token) 177s ^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 177s raise SyntaxError 177s None 177s Target id: _cell.orthogonal_matrix 177s Found explicit loop category alias: c for cell 177s Target id: _geom_hbond.distance_ha 177s Found explicit loop category alias: g for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _refln.a_meas 177s Target id: _atom_site_aniso.matrix_u 177s Found explicit loop category alias: a for atom_site_aniso 177s Target id: _refine_diff.density_min 177s Target id: _geom_bond.distance 177s Found explicit loop category alias: b for geom_bond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _cell.metric_tensor 177s Found explicit loop category alias: c for cell 177s Target id: _geom_contact.distance 177s Found explicit loop category alias: c for geom_contact 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: model_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 177s atomlist = list() 177s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_atom_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 177s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 177s 177s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 177s 177s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 177s 177s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 177s 177s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 177s 177s 177s molelist = list() 177s dmin = ciffile['_geom.bond_distance_min'] 177s m = 0 177s n = 0 177s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 177s if m1!=0: 177s continue 177s 177s m = drel_runtime.aug_add(m,1) 177s 177s n = drel_runtime.aug_add(n,1) 177s 177s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 177s 177s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 177s 177s while True: 177s connect = "no" 177s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 177s if m2!=m: 177s continue 177s 177s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 177s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 177s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_space_group_symop.id'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for ns in __loop_range2: 177s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 177s bxyz,tran = Closest( axyz,a2,ciffile) 177s 177s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 177s 177s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 177s 177s if d>dmin and d %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 177s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 177s 177s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for __pi2 in __loop_range2: 177s if ciffile["_model_site.symop"][__pi2]!='1_555': 177s continue 177s 177s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 177s 177s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 177s 177s label = ciffile["_model_site.label"][__pi2] 177s 177s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_space_group_symop.id'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range3 = range(len(ciffile[__pycitems[0]])) 177s for ns in __loop_range3: 177s 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]) 177s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 177s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 177s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 177s tran = list( StarList([i,j,k])) 177s bxyz = drel_runtime.drel_add(axyz,tran) 177s 177s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 177s 177s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 177s 177s if dradc: 177s continue 177s 177s 177s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 177s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 177s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 177s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 177s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 177s 177s 177s 177s 177s 177s 177s 177s 177s 177s 177s 177s 177s Target id: _reflns.limit_max 177s Found explicit loop category alias: t for reflns 177s Target id: _diffrn_orient_matrix.ubij 177s Found explicit loop category alias: o for diffrn_orient_matrix 177s Target id: _atom_type_scat.dispersion_imag 177s Found explicit loop category alias: q for atom_type_scat 177s Target id: _cell.volume 177s Found explicit loop category alias: c for cell 177s Target id: _diffrn_reflns.limit_min 177s Found explicit loop category alias: t for diffrn_reflns 177s Target id: _atom_sites_cartn_transform.mat_12 177s Target id: _space_group_symop.id 177s Target id: _atom_sites_cartn_transform.vector 177s Target id: _exptl_crystal.colour 177s Target id: _refln.intensity_calc 177s Target id: _cell.reciprocal_vector_b 177s Found explicit loop category alias: c for cell 177s Target id: _space_group_symop.r 177s Target id: _geom_hbond.distance_da 177s Found explicit loop category alias: g for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _refln.f_calc 177s Target id: geom_bond 177s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 177s dmin = ciffile['_geom.bond_distance_min'] 177s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for i in __loop_range1: 177s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 177s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for j in __loop_range2: 177s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 177s continue 177s 177s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 177s 177s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 177s continue 177s 177s 177s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 177s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 177s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 177s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 177s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 177s 177s 177s 177s 177s 180s . 180s Target id: _cell.reciprocal_angle_gamma 180s Found explicit loop category alias: c for cell 180s Target id: _cell.reciprocal_orthogonal_matrix 180s Target id: _atom_sites_cartn_transform.mat_31 180s Target id: _atom_site.fract_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _atom_sites_cartn_transform.matrix 180s Target id: _refln.b_calc 180s 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 }'] 180s 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 }"] 180s 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 }"] 180s 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 }'] 180s 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 }"] 180s 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 }'] 180s 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 }"] 180s Set sub_subject to space_group_symop 180s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 180s def SymEquiv (c,x,ciffile): 180s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 180s 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)) 180s 180s 180s return SymEquiv 180s 180s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 180s def SymLat (s,ciffile): 180s if s[0]==' ': 180s v = StarList([5,5,5]) 180s 180s else: 180s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 180s 180s SymLat = numpy.subtract(v,5) 180s 180s 180s return SymLat 180s 180s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 180s def AtomType (s,ciffile): 180s m = len( s) 180s n = 1 180s 180s if m>1 and s[1] not in '0123456789': 180s n = 2 180s 180s 180s if m>2 and s[2] in '+-': 180s n = 3 180s 180s 180s if m>3 and s[3] in '+-': 180s n = 4 180s 180s 180s AtomType = s[0:n] 180s 180s 180s return AtomType 180s 180s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 180s def SeitzFromJones (j,ciffile): 180s joneschrs = "123456xyz/,+- " 180s 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') 180s 180s axis = 0 180s 180s sign = 1 180s 180s inum = 0 180s 180s for i in range(0,numpy.subtract(len( j),1)+1,1): 180s c = j[i] 180s if c not in joneschrs: 180s print( 'illegal char in symmetry xyz') 180s 180s 180s if c==' ': 180s continue 180s 180s 180s if c==',': 180s axis = drel_runtime.aug_add(axis,1) 180s inum = 0 180s 180s sign = 1 180s 180s 180s elif c=='+': 180s sign = drel_runtime.drel_dot(+1,1) 180s 180s elif c=='-': 180s sign = drel_runtime.drel_dot(-1,1) 180s 180s elif c=='x': 180s s[axis,0] = sign 180s 180s elif c=='y': 180s s[axis,1] = sign 180s 180s elif c=='z': 180s s[axis,2] = sign 180s 180s else: 180s if inum==0: 180s m = int( c) 180s 180s if inum==1 and c!='/': 180s print( 'illegal num in symmetry xyz') 180s 180s 180s if inum==2: 180s n = int( c) 180s if n==5: 180s print( 'illegal translation in symmetry xyz') 180s 180s 180s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 180s 180s sign = 1 180s 180s 180s 180s inum = drel_runtime.aug_add(inum,1) 180s 180s 180s 180s 180s 180s SeitzFromJones = s 180s 180s 180s return SeitzFromJones 180s 180s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 180s def Symop (n,t,ciffile): 180s d = drel_runtime.drel_add(t,5) 180s 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])) 180s 180s 180s return Symop 180s 180s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 180s def Closest (v,w,ciffile): 180s d = numpy.subtract(v,w) 180s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 180s 180s Closest = list( [drel_runtime.drel_add(v,t),t]) 180s 180s 180s return Closest 180s 180s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 180s def SymKey (s,ciffile): 180s if s=='.': 180s n = 1 180s 180s else: 180s n = int( s[0]) 180s 180s SymKey = n 180s 180s 180s return SymKey 180s 180s CIF_CORE3.0.06 is a DDLm dictionary 180s Import mode All applied to following frames 181s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 181s COM_VAL1.4.05 is a DDLm dictionary 181s Import mode All applied to following frames 181s [] 181s Loopable cats:[] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{} 181s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 181s TEMPL_ATTR1.4.08 is a DDLm dictionary 181s Import mode All applied to following frames 181s [] 181s Loopable cats:[] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{} 181s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 181s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 181s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 181s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 181s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 181s Doing full dictionary initialisation 181s Target id: _refln.f_squared_calc 181s Target id: _space_group.crystal_system 181s Target id: geom_angle 181s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 181s dmin = ciffile['_geom.bond_distance_min'] 181s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range1 = range(len(ciffile[__pycitems[0]])) 181s for i in __loop_range1: 181s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 181s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range2 = range(len(ciffile[__pycitems[0]])) 181s for j in __loop_range2: 181s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 181s continue 181s 181s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 181s 181s d1 = numpy.linalg.norm( v1) 181s 181s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 181s continue 181s 181s 181s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 181s 181s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range3 = range(len(ciffile[__pycitems[0]])) 181s __loop_range3 = [a for a in __loop_range3 if a > j] 181s for k in __loop_range3: 181s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 181s continue 181s 181s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 181s 181s d2 = numpy.linalg.norm( v2) 181s 181s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 181s continue 181s 181s 181s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 181s 181s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 181s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 181s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 181s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 181s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 181s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 181s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 181s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 181s 181s 181s 181s 181s 181s 181s 181s 181s Target id: _model_site.radius_contact 181s Found explicit loop category alias: m for model_site 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_type 181s Target id: _cell.convert_uiso_to_uij 181s Found explicit loop category alias: c for cell 181s Target id: _atom_sites_cartn_transform.mat_33 181s Target id: _display_colour.rgb 181s Found explicit loop category alias: c for display_colour 181s Target id: _cell.vector_c 181s Target id: _cell.atomic_mass 181s Target id: _refln.form_factor_table 181s Found explicit loop category alias: r for refln 181s Target id: _cell.reciprocal_metric_tensor 181s Found explicit loop category alias: c for cell 181s Target id: _cell.vector_b 181s Target id: _atom_sites_fract_transform.matrix 181s Found explicit loop category alias: a for atom_sites_fract_transform 181s Target id: _refln.d_spacing 181s Target id: _model_site.radius_bond 181s Found explicit loop category alias: m for model_site 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_type 181s Target id: _space_group_symop.seitz_matrix 181s Target id: _atom_type_scat.cromer_mann_coeffs 181s Found explicit loop category alias: t for atom_type_scat 181s Target id: _cell.reciprocal_angle_beta 181s Found explicit loop category alias: c for cell 181s Target id: _geom_hbond.angle_dha 181s Found explicit loop category alias: a for geom_hbond 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _space_group.multiplicity 181s Target id: _atom_type_scat.hi_ang_fox_coeffs 181s Found explicit loop category alias: t for atom_type_scat 181s Target id: atom_type 181s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 181s typelist = list() 181s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_atom_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range1 = range(len(ciffile[__pycitems[0]])) 181s for __pi1 in __loop_range1: 181s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 181s if type not in typelist: 181s typelist = drel_runtime.aug_append(typelist,type) 181s 181s 181s 181s for type in copy(typelist): 181s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 181s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 181s 181s 181s 181s Target id: _refln.f_meas_su 181s Target id: _exptl_crystal.f_000 181s Target id: _cell.reciprocal_length_c 181s Target id: _cell.reciprocal_length_a 181s Target id: _atom_site.tensor_beta 181s Found explicit loop category alias: a for atom_site 181s Target id: _atom_sites_cartn_transform.mat_11 181s Target id: _atom_sites_cartn_transform.mat_22 181s Target id: _refln.phase_calc 181s Target id: _refine_ls.r_factor_all 181s Target id: _atom_site_aniso.type_symbol 181s Target id: _geom_hbond.distance_dh 181s Found explicit loop category alias: g for geom_hbond 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _atom_type_scat.dispersion 181s Found explicit loop category alias: s for atom_type_scat 181s Target id: _space_group_symop.rt 181s Target id: _exptl_crystal.density_diffrn 181s Target id: _geom_angle.value 181s Found explicit loop category alias: a for geom_angle 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _cell.reciprocal_vector_a 181s Found explicit loop category alias: c for cell 181s Target id: _atom_sites_cartn_transform.mat_23 181s Target id: _cell_measurement_refln.hkl 181s Found explicit loop category alias: c for cell_measurement_refln 181s Target id: _cell.vector_a 181s Target id: _refln.sin_theta_over_lambda 181s Found explicit loop category alias: r for refln 181s Target id: _refln.f_meas 181s Target id: _atom_site.site_symmetry_multiplicity 181s Found explicit loop category alias: a for atom_site 181s Target id: _cell.reciprocal_vector_c 181s Found explicit loop category alias: c for cell 181s Target id: geom_torsion 181s Syntax error at position 1410, line 69198 token =, value = 181s Surrounding text: .atom_site_label_1 = m1.label 181s .atom_site_label_2 *= m2.label 181s .atom_site_label_3 = m3.label 181s 181s Syntax error in method for geom_torsion; leaving as is 181s ("", 'SyntaxError()') 181s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 181s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 181s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 181s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 181s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 181s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 181s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 181s tok = call_errorfunc(self.errorfunc, errtoken, self) 181s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 181s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 181s r = errorfunc(token) 181s ^^^^^^^^^^^^^^^^ 181s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 181s raise SyntaxError 181s None 181s Target id: _cell.orthogonal_matrix 181s Found explicit loop category alias: c for cell 181s Target id: _geom_hbond.distance_ha 181s Found explicit loop category alias: g for geom_hbond 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _refln.a_meas 181s Target id: _atom_site_aniso.matrix_u 181s Found explicit loop category alias: a for atom_site_aniso 181s Target id: _refine_diff.density_min 181s Target id: _geom_bond.distance 181s Found explicit loop category alias: b for geom_bond 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _cell.metric_tensor 181s Found explicit loop category alias: c for cell 181s Target id: _geom_contact.distance 181s Found explicit loop category alias: c for geom_contact 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: model_site 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_type 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_type 181s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 181s atomlist = list() 181s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_atom_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range1 = range(len(ciffile[__pycitems[0]])) 181s for __pi1 in __loop_range1: 181s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 181s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 181s 181s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 181s 181s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 181s 181s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 181s 181s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 181s 181s 181s molelist = list() 181s dmin = ciffile['_geom.bond_distance_min'] 181s m = 0 181s n = 0 181s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 181s if m1!=0: 181s continue 181s 181s m = drel_runtime.aug_add(m,1) 181s 181s n = drel_runtime.aug_add(n,1) 181s 181s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 181s 181s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 181s 181s while True: 181s connect = "no" 181s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 181s if m2!=m: 181s continue 181s 181s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 181s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 181s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_space_group_symop.id'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range2 = range(len(ciffile[__pycitems[0]])) 181s for ns in __loop_range2: 181s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 181s bxyz,tran = Closest( axyz,a2,ciffile) 181s 181s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 181s 181s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 181s 181s if d>dmin and d %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range1 = range(len(ciffile[__pycitems[0]])) 181s for __pi1 in __loop_range1: 181s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 181s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 181s 181s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range2 = range(len(ciffile[__pycitems[0]])) 181s for __pi2 in __loop_range2: 181s if ciffile["_model_site.symop"][__pi2]!='1_555': 181s continue 181s 181s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 181s 181s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 181s 181s label = ciffile["_model_site.label"][__pi2] 181s 181s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_space_group_symop.id'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range3 = range(len(ciffile[__pycitems[0]])) 181s for ns in __loop_range3: 181s 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]) 181s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 181s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 181s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 181s tran = list( StarList([i,j,k])) 181s bxyz = drel_runtime.drel_add(axyz,tran) 181s 181s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 181s 181s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 181s 181s if dradc: 181s continue 181s 181s 181s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 181s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 181s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 181s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 181s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 181s 181s 181s 181s 181s 181s 181s 181s 181s 181s 181s 181s 181s Target id: _reflns.limit_max 181s Found explicit loop category alias: t for reflns 181s Target id: _diffrn_orient_matrix.ubij 181s Found explicit loop category alias: o for diffrn_orient_matrix 181s Target id: _atom_type_scat.dispersion_imag 181s Found explicit loop category alias: q for atom_type_scat 181s Target id: _cell.volume 181s Found explicit loop category alias: c for cell 181s Target id: _diffrn_reflns.limit_min 181s Found explicit loop category alias: t for diffrn_reflns 181s Target id: _atom_sites_cartn_transform.mat_12 181s Target id: _space_group_symop.id 181s Target id: _atom_sites_cartn_transform.vector 181s Target id: _exptl_crystal.colour 181s Target id: _refln.intensity_calc 181s Target id: _cell.reciprocal_vector_b 181s Found explicit loop category alias: c for cell 181s Target id: _space_group_symop.r 181s Target id: _geom_hbond.distance_da 181s Found explicit loop category alias: g for geom_hbond 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _refln.f_calc 181s Target id: geom_bond 181s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 181s dmin = ciffile['_geom.bond_distance_min'] 181s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range1 = range(len(ciffile[__pycitems[0]])) 181s for i in __loop_range1: 181s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 181s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 181s print('names in cat = %s' % repr(__pyallitems)) 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('names in cat -> %s' % repr(__pycitems)) 181s if len(__pycitems)==0: 181s __pydummy = ciffile['_model_site.label'] 181s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 181s print('After category creation, names in cat ->' + repr(__pycitems)) 181s 181s __loop_range2 = range(len(ciffile[__pycitems[0]])) 181s for j in __loop_range2: 181s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 181s continue 181s 181s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 181s 181s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 181s continue 181s 181s 181s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 181s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 181s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 181s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 181s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 181s 181s 181s 181s 181s 181s 181s Target id: _cell.reciprocal_angle_gamma 181s Found explicit loop category alias: c for cell 181s Target id: _cell.reciprocal_orthogonal_matrix 181s Target id: _atom_sites_cartn_transform.mat_31 181s Target id: _atom_site.fract_xyz 181s Found explicit loop category alias: a for atom_site 181s Target id: _atom_sites_cartn_transform.matrix 181s Target id: _refln.b_calc 181s 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 }'] 181s 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 }"] 181s 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 }"] 181s 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 }'] 181s 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 }"] 181s 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 }'] 181s 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 }"] 181s Set sub_subject to space_group_symop 181s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 181s def SymEquiv (c,x,ciffile): 181s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 181s 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)) 181s 181s 181s return SymEquiv 181s 181s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 181s def SymLat (s,ciffile): 181s if s[0]==' ': 181s v = StarList([5,5,5]) 181s 181s else: 181s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 181s 181s SymLat = numpy.subtract(v,5) 181s 181s 181s return SymLat 181s 181s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 181s def AtomType (s,ciffile): 181s m = len( s) 181s n = 1 181s 181s if m>1 and s[1] not in '0123456789': 181s n = 2 181s 181s 181s if m>2 and s[2] in '+-': 181s n = 3 181s 181s 181s if m>3 and s[3] in '+-': 181s n = 4 181s 181s 181s AtomType = s[0:n] 181s 181s 181s return AtomType 181s 181s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 181s def SeitzFromJones (j,ciffile): 181s joneschrs = "123456xyz/,+- " 181s 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') 181s 181s axis = 0 181s 181s sign = 1 181s 181s inum = 0 181s 181s for i in range(0,numpy.subtract(len( j),1)+1,1): 181s c = j[i] 181s if c not in joneschrs: 181s print( 'illegal char in symmetry xyz') 181s 181s 181s if c==' ': 181s continue 181s 181s 181s if c==',': 181s axis = drel_runtime.aug_add(axis,1) 181s inum = 0 181s 181s sign = 1 181s 181s 181s elif c=='+': 181s sign = drel_runtime.drel_dot(+1,1) 181s 181s elif c=='-': 181s sign = drel_runtime.drel_dot(-1,1) 181s 181s elif c=='x': 181s s[axis,0] = sign 181s 181s elif c=='y': 181s s[axis,1] = sign 181s 181s elif c=='z': 181s s[axis,2] = sign 181s 181s else: 181s if inum==0: 181s m = int( c) 181s 181s if inum==1 and c!='/': 181s print( 'illegal num in symmetry xyz') 181s 181s 181s if inum==2: 181s n = int( c) 181s if n==5: 181s print( 'illegal translation in symmetry xyz') 181s 181s 181s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 181s 181s sign = 1 181s 181s 181s 181s inum = drel_runtime.aug_add(inum,1) 181s 181s 181s 181s 181s 181s SeitzFromJones = s 181s 181s 181s return SeitzFromJones 184s . 184s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 184s def Symop (n,t,ciffile): 184s d = drel_runtime.drel_add(t,5) 184s 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])) 184s 184s 184s return Symop 184s 184s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 184s def Closest (v,w,ciffile): 184s d = numpy.subtract(v,w) 184s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 184s 184s Closest = list( [drel_runtime.drel_add(v,t),t]) 184s 184s 184s return Closest 184s 184s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 184s def SymKey (s,ciffile): 184s if s=='.': 184s n = 1 184s 184s else: 184s n = int( s[0]) 184s 184s SymKey = n 184s 184s 184s return SymKey 184s 184s CIF_CORE3.0.06 is a DDLm dictionary 184s Import mode All applied to following frames 184s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 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.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 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.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 184s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 184s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 184s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 184s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 184s Doing full dictionary initialisation 184s Target id: _refln.f_squared_calc 184s Target id: _space_group.crystal_system 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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 184s 184s Target id: _model_site.radius_contact 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: _cell.convert_uiso_to_uij 184s Found explicit loop category alias: c for cell 184s Target id: _atom_sites_cartn_transform.mat_33 184s Target id: _display_colour.rgb 184s Found explicit loop category alias: c for display_colour 184s Target id: _cell.vector_c 184s Target id: _cell.atomic_mass 184s Target id: _refln.form_factor_table 184s Found explicit loop category alias: r for refln 184s Target id: _cell.reciprocal_metric_tensor 184s Found explicit loop category alias: c for cell 184s Target id: _cell.vector_b 184s Target id: _atom_sites_fract_transform.matrix 184s Found explicit loop category alias: a for atom_sites_fract_transform 184s Target id: _refln.d_spacing 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: _space_group_symop.seitz_matrix 184s Target id: _atom_type_scat.cromer_mann_coeffs 184s Found explicit loop category alias: t for atom_type_scat 184s Target id: _cell.reciprocal_angle_beta 184s Found explicit loop category alias: c for cell 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: _space_group.multiplicity 184s Target id: _atom_type_scat.hi_ang_fox_coeffs 184s Found explicit loop category alias: t for atom_type_scat 184s Target id: atom_type 184s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 184s typelist = list() 184s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 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 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: _refln.f_meas_su 184s Target id: _exptl_crystal.f_000 184s Target id: _cell.reciprocal_length_c 184s Target id: _cell.reciprocal_length_a 184s Target id: _atom_site.tensor_beta 184s Found explicit loop category alias: a for atom_site 184s Target id: _atom_sites_cartn_transform.mat_11 184s Target id: _atom_sites_cartn_transform.mat_22 184s Target id: _refln.phase_calc 184s Target id: _refine_ls.r_factor_all 184s Target id: _atom_site_aniso.type_symbol 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: _atom_type_scat.dispersion 184s Found explicit loop category alias: s for atom_type_scat 184s Target id: _space_group_symop.rt 184s Target id: _exptl_crystal.density_diffrn 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: _cell.reciprocal_vector_a 184s Found explicit loop category alias: c for cell 184s Target id: _atom_sites_cartn_transform.mat_23 184s Target id: _cell_measurement_refln.hkl 184s Found explicit loop category alias: c for cell_measurement_refln 184s Target id: _cell.vector_a 184s Target id: _refln.sin_theta_over_lambda 184s Found explicit loop category alias: r for refln 184s Target id: _refln.f_meas 184s Target id: _atom_site.site_symmetry_multiplicity 184s Found explicit loop category alias: a for atom_site 184s Target id: _cell.reciprocal_vector_c 184s Found explicit loop category alias: c for cell 184s Target id: geom_torsion 184s Syntax error at position 1410, line 75252 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: _cell.orthogonal_matrix 184s Found explicit loop category alias: c for cell 184s Target id: _geom_hbond.distance_ha 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: _refln.a_meas 184s Target id: _atom_site_aniso.matrix_u 184s Found explicit loop category alias: a for atom_site_aniso 184s Target id: _refine_diff.density_min 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.metric_tensor 184s Found explicit loop category alias: c for cell 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: 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_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 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.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 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['_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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 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: _reflns.limit_max 184s Found explicit loop category alias: t for reflns 184s Target id: _diffrn_orient_matrix.ubij 184s Found explicit loop category alias: o for diffrn_orient_matrix 184s Target id: _atom_type_scat.dispersion_imag 184s Found explicit loop category alias: q for atom_type_scat 184s Target id: _cell.volume 184s Found explicit loop category alias: c for cell 184s Target id: _diffrn_reflns.limit_min 184s Found explicit loop category alias: t for diffrn_reflns 184s Target id: _atom_sites_cartn_transform.mat_12 184s Target id: _space_group_symop.id 184s Target id: _atom_sites_cartn_transform.vector 184s Target id: _exptl_crystal.colour 184s Target id: _refln.intensity_calc 184s Target id: _cell.reciprocal_vector_b 184s Found explicit loop category alias: c for cell 184s Target id: _space_group_symop.r 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: _refln.f_calc 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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 185s 185s Target id: _cell.reciprocal_angle_gamma 185s Found explicit loop category alias: c for cell 185s Target id: _cell.reciprocal_orthogonal_matrix 185s Target id: _atom_sites_cartn_transform.mat_31 185s Target id: _atom_site.fract_xyz 185s Found explicit loop category alias: a for atom_site 185s Target id: _atom_sites_cartn_transform.matrix 185s Target id: _refln.b_calc 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 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 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 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 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 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 '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 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 '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 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 _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 185s _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)'] 185s _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)'] 185s _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)'] 185s _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)'] 187s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'].s 187s _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'] 187s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 187s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 187s CIF_CORE3.0.06 is a DDLm dictionary 187s Import mode All applied to following frames 187s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 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{} 188s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 188s TEMPL_ATTR1.4.08 is a DDLm dictionary 188s Import mode All applied to following frames 188s [] 188s Loopable cats:[] 188s Expansion list:{} 188s Expansion cat/obj values: {} 188s Keys for categories{} 188s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 188s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 188s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 188s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 188s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 188s Doing full dictionary initialisation 188s Target id: _refln.f_squared_calc 188s Target id: _space_group.crystal_system 188s Target id: geom_angle 188s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 188s dmin = ciffile['_geom.bond_distance_min'] 188s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for i in __loop_range1: 188s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for j in __loop_range2: 188s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 188s continue 188s 188s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 188s 188s d1 = numpy.linalg.norm( v1) 188s 188s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 188s continue 188s 188s 188s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 188s 188s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range3 = range(len(ciffile[__pycitems[0]])) 188s __loop_range3 = [a for a in __loop_range3 if a > j] 188s for k in __loop_range3: 188s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 188s continue 188s 188s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 188s 188s d2 = numpy.linalg.norm( v2) 188s 188s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 188s continue 188s 188s 188s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 188s 188s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 188s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 188s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 188s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 188s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 188s 188s 188s 188s 188s 188s 188s 188s 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: _cell.convert_uiso_to_uij 188s Found explicit loop category alias: c for cell 188s Target id: _atom_sites_cartn_transform.mat_33 188s Target id: _display_colour.rgb 188s Found explicit loop category alias: c for display_colour 188s Target id: _cell.vector_c 188s Target id: _cell.atomic_mass 188s Target id: _refln.form_factor_table 188s Found explicit loop category alias: r for refln 188s Target id: _cell.reciprocal_metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _cell.vector_b 188s Target id: _atom_sites_fract_transform.matrix 188s Found explicit loop category alias: a for atom_sites_fract_transform 188s Target id: _refln.d_spacing 188s Target id: _model_site.radius_bond 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: _space_group_symop.seitz_matrix 188s Target id: _atom_type_scat.cromer_mann_coeffs 188s Found explicit loop category alias: t for atom_type_scat 188s Target id: _cell.reciprocal_angle_beta 188s Found explicit loop category alias: c for cell 188s Target id: _geom_hbond.angle_dha 188s Found explicit loop category alias: a for geom_hbond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _space_group.multiplicity 188s Target id: _atom_type_scat.hi_ang_fox_coeffs 188s Found explicit loop category alias: t for atom_type_scat 188s Target id: atom_type 188s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 188s typelist = list() 188s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_atom_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 188s if type not in typelist: 188s typelist = drel_runtime.aug_append(typelist,type) 188s 188s 188s 188s for type in copy(typelist): 188s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 188s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 188s 188s 188s 188s Target id: _refln.f_meas_su 188s Target id: _exptl_crystal.f_000 188s Target id: _cell.reciprocal_length_c 188s Target id: _cell.reciprocal_length_a 188s Target id: _atom_site.tensor_beta 188s Found explicit loop category alias: a for atom_site 188s Target id: _atom_sites_cartn_transform.mat_11 188s Target id: _atom_sites_cartn_transform.mat_22 188s Target id: _refln.phase_calc 188s Target id: _refine_ls.r_factor_all 188s Target id: _atom_site_aniso.type_symbol 188s Target id: _geom_hbond.distance_dh 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 Target id: _atom_type_scat.dispersion 188s Found explicit loop category alias: s for atom_type_scat 188s Target id: _space_group_symop.rt 188s Target id: _exptl_crystal.density_diffrn 188s Target id: _geom_angle.value 188s Found explicit loop category alias: a for geom_angle 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _cell.reciprocal_vector_a 188s Found explicit loop category alias: c for cell 188s Target id: _atom_sites_cartn_transform.mat_23 188s Target id: _cell_measurement_refln.hkl 188s Found explicit loop category alias: c for cell_measurement_refln 188s Target id: _cell.vector_a 188s Target id: _refln.sin_theta_over_lambda 188s Found explicit loop category alias: r for refln 188s Target id: _refln.f_meas 188s Target id: _atom_site.site_symmetry_multiplicity 188s Found explicit loop category alias: a for atom_site 188s Target id: _cell.reciprocal_vector_c 188s Found explicit loop category alias: c for cell 188s Target id: geom_torsion 188s Syntax error at position 1410, line 81306 token =, value = 188s Surrounding text: .atom_site_label_1 = m1.label 188s .atom_site_label_2 *= m2.label 188s .atom_site_label_3 = m3.label 188s 188s Syntax error in method for geom_torsion; leaving as is 188s ("", 'SyntaxError()') 188s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 188s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 188s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 188s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 188s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 188s tok = call_errorfunc(self.errorfunc, errtoken, self) 188s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 188s r = errorfunc(token) 188s ^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 188s raise SyntaxError 188s None 188s Target id: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 188s Target id: _atom_site_aniso.matrix_u 188s Found explicit loop category alias: a for atom_site_aniso 188s Target id: _refine_diff.density_min 188s Target id: _geom_bond.distance 188s Found explicit loop category alias: b for geom_bond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _cell.metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _geom_contact.distance 188s Found explicit loop category alias: c for geom_contact 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: model_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type 188s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 188s atomlist = list() 188s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_atom_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 188s 188s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 188s 188s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 188s 188s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 188s 188s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 188s 188s 188s molelist = list() 188s dmin = ciffile['_geom.bond_distance_min'] 188s m = 0 188s n = 0 188s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 188s if m1!=0: 188s continue 188s 188s m = drel_runtime.aug_add(m,1) 188s 188s n = drel_runtime.aug_add(n,1) 188s 188s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 188s 188s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 188s 188s while True: 188s connect = "no" 188s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 188s if m2!=m: 188s continue 188s 188s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 188s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_space_group_symop.id'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for ns in __loop_range2: 188s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 188s bxyz,tran = Closest( axyz,a2,ciffile) 188s 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 188s 188s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 188s 188s if d>dmin and d %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 188s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 188s 188s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for __pi2 in __loop_range2: 188s if ciffile["_model_site.symop"][__pi2]!='1_555': 188s continue 188s 188s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 188s 188s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 188s 188s label = ciffile["_model_site.label"][__pi2] 188s 188s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_space_group_symop.id'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range3 = range(len(ciffile[__pycitems[0]])) 188s for ns in __loop_range3: 188s 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]) 188s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 188s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 188s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 188s tran = list( StarList([i,j,k])) 188s bxyz = drel_runtime.drel_add(axyz,tran) 188s 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 188s 188s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 188s 188s if dradc: 188s continue 188s 188s 188s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 188s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 188s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 188s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 188s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s Target id: _reflns.limit_max 188s Found explicit loop category alias: t for reflns 188s Target id: _diffrn_orient_matrix.ubij 188s Found explicit loop category alias: o for diffrn_orient_matrix 188s Target id: _atom_type_scat.dispersion_imag 188s Found explicit loop category alias: q for atom_type_scat 188s Target id: _cell.volume 188s Found explicit loop category alias: c for cell 188s Target id: _diffrn_reflns.limit_min 188s Found explicit loop category alias: t for diffrn_reflns 188s Target id: _atom_sites_cartn_transform.mat_12 188s Target id: _space_group_symop.id 188s Target id: _atom_sites_cartn_transform.vector 188s Target id: _exptl_crystal.colour 188s Target id: _refln.intensity_calc 188s Target id: _cell.reciprocal_vector_b 188s Found explicit loop category alias: c for cell 188s Target id: _space_group_symop.r 188s Target id: _geom_hbond.distance_da 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 Target id: _refln.f_calc 188s Target id: geom_bond 188s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 188s dmin = ciffile['_geom.bond_distance_min'] 188s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for i in __loop_range1: 188s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for j in __loop_range2: 188s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 188s continue 188s 188s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 188s 188s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 188s continue 188s 188s 188s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 188s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 188s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 188s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 188s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 188s 188s 188s 188s 188s 188s 188s Target id: _cell.reciprocal_angle_gamma 188s Found explicit loop category alias: c for cell 188s Target id: _cell.reciprocal_orthogonal_matrix 188s Target id: _atom_sites_cartn_transform.mat_31 188s Target id: _atom_site.fract_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _atom_sites_cartn_transform.matrix 188s Target id: _refln.b_calc 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 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 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 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 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 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 '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 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 190s . 190s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 190s def Symop (n,t,ciffile): 190s d = drel_runtime.drel_add(t,5) 190s 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])) 190s 190s 190s return Symop 190s 190s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 190s def Closest (v,w,ciffile): 190s d = numpy.subtract(v,w) 190s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 190s 190s Closest = list( [drel_runtime.drel_add(v,t),t]) 190s 190s 190s return Closest 190s 190s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 190s def SymKey (s,ciffile): 190s if s=='.': 190s n = 1 190s 190s else: 190s n = int( s[0]) 190s 190s SymKey = n 190s 190s 190s return SymKey 190s 190s All recursive calls will set allow_defaults to False 190s Recursion watch: call stack: ['_atom_type.radius_bond'] 190s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 190s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 190s All recursive calls will set allow_defaults to True 190s Recursion watch: call stack: ['_atom_type.radius_bond'] 190s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 190s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 190s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 190s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 190s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 190s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 190s Turning [0.74, 0.77, 0.37] into string 190s 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']} 190s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 190s CIF_CORE3.0.06 is a DDLm dictionary 190s Import mode All applied to following frames 191s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 191s COM_VAL1.4.05 is a DDLm dictionary 191s Import mode All applied to following frames 191s [] 191s Loopable cats:[] 191s Expansion list:{} 191s Expansion cat/obj values: {} 191s Keys for categories{} 191s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 191s TEMPL_ATTR1.4.08 is a DDLm dictionary 191s Import mode All applied to following frames 191s [] 191s Loopable cats:[] 191s Expansion list:{} 191s Expansion cat/obj values: {} 191s Keys for categories{} 191s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 191s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 191s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 191s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 191s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 191s Doing full dictionary initialisation 191s Target id: _refln.f_squared_calc 191s Target id: _space_group.crystal_system 191s Target id: geom_angle 191s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 191s dmin = ciffile['_geom.bond_distance_min'] 191s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for i in __loop_range1: 191s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for j in __loop_range2: 191s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 191s continue 191s 191s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 191s 191s d1 = numpy.linalg.norm( v1) 191s 191s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 191s continue 191s 191s 191s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 191s 191s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range3 = range(len(ciffile[__pycitems[0]])) 191s __loop_range3 = [a for a in __loop_range3 if a > j] 191s for k in __loop_range3: 191s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 191s continue 191s 191s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 191s 191s d2 = numpy.linalg.norm( v2) 191s 191s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 191s continue 191s 191s 191s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 191s 191s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 191s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 191s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 191s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 191s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 191s 191s 191s 191s 191s 191s 191s 191s 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: _cell.convert_uiso_to_uij 191s Found explicit loop category alias: c for cell 191s Target id: _atom_sites_cartn_transform.mat_33 191s Target id: _display_colour.rgb 191s Found explicit loop category alias: c for display_colour 191s Target id: _cell.vector_c 191s Target id: _cell.atomic_mass 191s Target id: _refln.form_factor_table 191s Found explicit loop category alias: r for refln 191s Target id: _cell.reciprocal_metric_tensor 191s Found explicit loop category alias: c for cell 191s Target id: _cell.vector_b 191s Target id: _atom_sites_fract_transform.matrix 191s Found explicit loop category alias: a for atom_sites_fract_transform 191s Target id: _refln.d_spacing 191s Target id: _model_site.radius_bond 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: _space_group_symop.seitz_matrix 191s Target id: _atom_type_scat.cromer_mann_coeffs 191s Found explicit loop category alias: t for atom_type_scat 191s Target id: _cell.reciprocal_angle_beta 191s Found explicit loop category alias: c for cell 191s Target id: _geom_hbond.angle_dha 191s Found explicit loop category alias: a for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _space_group.multiplicity 191s Target id: _atom_type_scat.hi_ang_fox_coeffs 191s Found explicit loop category alias: t for atom_type_scat 191s Target id: atom_type 191s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 191s typelist = list() 191s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_atom_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 191s if type not in typelist: 191s typelist = drel_runtime.aug_append(typelist,type) 191s 191s 191s 191s for type in copy(typelist): 191s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 191s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 191s 191s 191s 191s Target id: _refln.f_meas_su 191s Target id: _exptl_crystal.f_000 191s Target id: _cell.reciprocal_length_c 191s Target id: _cell.reciprocal_length_a 191s Target id: _atom_site.tensor_beta 191s Found explicit loop category alias: a for atom_site 191s Target id: _atom_sites_cartn_transform.mat_11 191s Target id: _atom_sites_cartn_transform.mat_22 191s Target id: _refln.phase_calc 191s Target id: _refine_ls.r_factor_all 191s Target id: _atom_site_aniso.type_symbol 191s Target id: _geom_hbond.distance_dh 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 Target id: _atom_type_scat.dispersion 191s Found explicit loop category alias: s for atom_type_scat 191s Target id: _space_group_symop.rt 191s Target id: _exptl_crystal.density_diffrn 191s Target id: _geom_angle.value 191s Found explicit loop category alias: a for geom_angle 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _cell.reciprocal_vector_a 191s Found explicit loop category alias: c for cell 191s Target id: _atom_sites_cartn_transform.mat_23 191s Target id: _cell_measurement_refln.hkl 191s Found explicit loop category alias: c for cell_measurement_refln 191s Target id: _cell.vector_a 191s Target id: _refln.sin_theta_over_lambda 191s Found explicit loop category alias: r for refln 191s Target id: _refln.f_meas 191s Target id: _atom_site.site_symmetry_multiplicity 191s Found explicit loop category alias: a for atom_site 191s Target id: _cell.reciprocal_vector_c 191s Found explicit loop category alias: c for cell 191s Target id: geom_torsion 191s Syntax error at position 1410, line 87360 token =, value = 191s Surrounding text: .atom_site_label_1 = m1.label 191s .atom_site_label_2 *= m2.label 191s .atom_site_label_3 = m3.label 191s 191s Syntax error in method for geom_torsion; leaving as is 191s ("", 'SyntaxError()') 191s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 191s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 191s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 191s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 191s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 191s tok = call_errorfunc(self.errorfunc, errtoken, self) 191s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 191s r = errorfunc(token) 191s ^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 191s raise SyntaxError 191s None 191s Target id: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 191s Target id: _atom_site_aniso.matrix_u 191s Found explicit loop category alias: a for atom_site_aniso 191s Target id: _refine_diff.density_min 191s Target id: _geom_bond.distance 191s Found explicit loop category alias: b for geom_bond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _cell.metric_tensor 191s Found explicit loop category alias: c for cell 191s Target id: _geom_contact.distance 191s Found explicit loop category alias: c for geom_contact 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 191s atomlist = list() 191s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_atom_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 191s 191s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 191s 191s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 191s 191s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 191s 191s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 191s 191s 191s molelist = list() 191s dmin = ciffile['_geom.bond_distance_min'] 191s m = 0 191s n = 0 191s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 191s if m1!=0: 191s continue 191s 191s m = drel_runtime.aug_add(m,1) 191s 191s n = drel_runtime.aug_add(n,1) 191s 191s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 191s 191s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 191s 191s while True: 191s connect = "no" 191s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 191s if m2!=m: 191s continue 191s 191s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 191s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_space_group_symop.id'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for ns in __loop_range2: 191s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 191s bxyz,tran = Closest( axyz,a2,ciffile) 191s 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 191s 191s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 191s 191s if d>dmin and d %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 191s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 191s 191s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for __pi2 in __loop_range2: 191s if ciffile["_model_site.symop"][__pi2]!='1_555': 191s continue 191s 191s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 191s 191s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 191s 191s label = ciffile["_model_site.label"][__pi2] 191s 191s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_space_group_symop.id'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range3 = range(len(ciffile[__pycitems[0]])) 191s for ns in __loop_range3: 191s 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]) 191s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s tran = list( StarList([i,j,k])) 191s bxyz = drel_runtime.drel_add(axyz,tran) 191s 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 191s 191s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 191s 191s if dradc: 191s continue 191s 191s 191s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 191s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 191s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 191s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 191s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s Target id: _reflns.limit_max 191s Found explicit loop category alias: t for reflns 191s Target id: _diffrn_orient_matrix.ubij 191s Found explicit loop category alias: o for diffrn_orient_matrix 191s Target id: _atom_type_scat.dispersion_imag 191s Found explicit loop category alias: q for atom_type_scat 191s Target id: _cell.volume 191s Found explicit loop category alias: c for cell 191s Target id: _diffrn_reflns.limit_min 191s Found explicit loop category alias: t for diffrn_reflns 191s Target id: _atom_sites_cartn_transform.mat_12 191s Target id: _space_group_symop.id 191s Target id: _atom_sites_cartn_transform.vector 191s Target id: _exptl_crystal.colour 191s Target id: _refln.intensity_calc 191s Target id: _cell.reciprocal_vector_b 191s Found explicit loop category alias: c for cell 191s Target id: _space_group_symop.r 191s Target id: _geom_hbond.distance_da 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 Target id: _refln.f_calc 191s Target id: geom_bond 191s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 191s dmin = ciffile['_geom.bond_distance_min'] 191s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for i in __loop_range1: 191s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for j in __loop_range2: 191s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 191s continue 191s 191s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 191s 191s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 191s continue 191s 191s 191s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 191s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 191s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 191s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 191s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 191s 191s 191s 191s 191s 191s 191s Target id: _cell.reciprocal_angle_gamma 191s Found explicit loop category alias: c for cell 191s Target id: _cell.reciprocal_orthogonal_matrix 191s Target id: _atom_sites_cartn_transform.mat_31 191s Target id: _atom_site.fract_xyz 191s Found explicit loop category alias: a for atom_site 191s Target id: _atom_sites_cartn_transform.matrix 191s Target id: _refln.b_calc 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 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 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 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 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 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 '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 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 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 '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 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 CIF_CORE3.0.06 is a DDLm dictionary 194s Import mode All applied to following frames 194s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 194s COM_VAL1.4.05 is a DDLm dictionary 194s Import mode All applied to following frames 194s [] 194s Loopable cats:[] 194s Expansion list:{} 194s Expansion cat/obj values: {} 194s Keys for categories{} 194s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 194s TEMPL_ATTR1.4.08 is a DDLm dictionary 194s Import mode All applied to following frames 194s [] 194s Loopable cats:[] 194s Expansion list:{} 194s Expansion cat/obj values: {} 194s Keys for categories{} 194s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 194s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 194s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 194s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 194s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 194s Doing full dictionary initialisation 194s Target id: _refln.f_squared_calc 194s Target id: _space_group.crystal_system 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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: _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: _cell.convert_uiso_to_uij 194s Found explicit loop category alias: c for cell 194s Target id: _atom_sites_cartn_transform.mat_33 194s Target id: _display_colour.rgb 194s Found explicit loop category alias: c for display_colour 194s Target id: _cell.vector_c 194s Target id: _cell.atomic_mass 194s Target id: _refln.form_factor_table 194s Found explicit loop category alias: r for refln 194s Target id: _cell.reciprocal_metric_tensor 194s Found explicit loop category alias: c for cell 194s Target id: _cell.vector_b 194s Target id: _atom_sites_fract_transform.matrix 194s Found explicit loop category alias: a for atom_sites_fract_transform 194s Target id: _refln.d_spacing 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: _space_group_symop.seitz_matrix 194s Target id: _atom_type_scat.cromer_mann_coeffs 194s Found explicit loop category alias: t for atom_type_scat 194s Target id: _cell.reciprocal_angle_beta 194s Found explicit loop category alias: c for cell 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: _space_group.multiplicity 194s Target id: _atom_type_scat.hi_ang_fox_coeffs 194s Found explicit loop category alias: t for atom_type_scat 194s Target id: atom_type 194s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 194s typelist = list() 194s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 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 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: _refln.f_meas_su 194s Target id: _exptl_crystal.f_000 194s Target id: _cell.reciprocal_length_c 194s Target id: _cell.reciprocal_length_a 194s Target id: _atom_site.tensor_beta 194s Found explicit loop category alias: a for atom_site 194s Target id: _atom_sites_cartn_transform.mat_11 194s Target id: _atom_sites_cartn_transform.mat_22 194s Target id: _refln.phase_calc 194s Target id: _refine_ls.r_factor_all 194s Target id: _atom_site_aniso.type_symbol 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: _atom_type_scat.dispersion 194s Found explicit loop category alias: s for atom_type_scat 194s Target id: _space_group_symop.rt 194s Target id: _exptl_crystal.density_diffrn 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: _cell.reciprocal_vector_a 194s Found explicit loop category alias: c for cell 194s Target id: _atom_sites_cartn_transform.mat_23 194s Target id: _cell_measurement_refln.hkl 194s Found explicit loop category alias: c for cell_measurement_refln 194s Target id: _cell.vector_a 194s Target id: _refln.sin_theta_over_lambda 194s Found explicit loop category alias: r for refln 194s Target id: _refln.f_meas 194s Target id: _atom_site.site_symmetry_multiplicity 194s Found explicit loop category alias: a for atom_site 194s Target id: _cell.reciprocal_vector_c 194s Found explicit loop category alias: c for cell 194s Target id: geom_torsion 194s Syntax error at position 1410, line 93414 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: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 194s Target id: _atom_site_aniso.matrix_u 194s Found explicit loop category alias: a for atom_site_aniso 194s Target id: _refine_diff.density_min 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.metric_tensor 194s Found explicit loop category alias: c for cell 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: 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_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 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.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 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['_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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 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: _reflns.limit_max 194s Found explicit loop category alias: t for reflns 194s Target id: _diffrn_orient_matrix.ubij 194s Found explicit loop category alias: o for diffrn_orient_matrix 194s Target id: _atom_type_scat.dispersion_imag 194s Found explicit loop category alias: q for atom_type_scat 194s Target id: _cell.volume 194s Found explicit loop category alias: c for cell 194s Target id: _diffrn_reflns.limit_min 194s Found explicit loop category alias: t for diffrn_reflns 194s Target id: _atom_sites_cartn_transform.mat_12 194s Target id: _space_group_symop.id 194s Target id: _atom_sites_cartn_transform.vector 194s Target id: _exptl_crystal.colour 194s Target id: _refln.intensity_calc 194s Target id: _cell.reciprocal_vector_b 194s Found explicit loop category alias: c for cell 194s Target id: _space_group_symop.r 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: _refln.f_calc 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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 195s 195s Target id: _cell.reciprocal_angle_gamma 195s Found explicit loop category alias: c for cell 195s Target id: _cell.reciprocal_orthogonal_matrix 195s Target id: _atom_sites_cartn_transform.mat_31 195s Target id: _atom_site.fract_xyz 195s Found explicit loop category alias: a for atom_site 195s Target id: _atom_sites_cartn_transform.matrix 195s Target id: _refln.b_calc 195s 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 }'] 195s 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 }"] 195s 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 }"] 195s 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 }'] 195s 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 }"] 195s 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 }'] 195s 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 }"] 195s Set sub_subject to space_group_symop 195s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 195s def SymEquiv (c,x,ciffile): 195s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 195s 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)) 195s 195s 195s return SymEquiv 195s 195s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 195s def SymLat (s,ciffile): 195s if s[0]==' ': 195s v = StarList([5,5,5]) 195s 195s else: 195s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 195s 195s SymLat = numpy.subtract(v,5) 195s 195s 195s return SymLat 195s 195s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 195s def AtomType (s,ciffile): 195s m = len( s) 195s n = 1 195s 195s if m>1 and s[1] not in '0123456789': 195s n = 2 195s 195s 195s if m>2 and s[2] in '+-': 195s n = 3 195s 195s 195s if m>3 and s[3] in '+-': 195s n = 4 195s 195s 195s AtomType = s[0:n] 195s 195s 195s return AtomType 195s 195s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 195s def SeitzFromJones (j,ciffile): 195s joneschrs = "123456xyz/,+- " 195s 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') 195s 195s axis = 0 195s 195s sign = 1 195s 195s inum = 0 195s 195s for i in range(0,numpy.subtract(len( j),1)+1,1): 195s c = j[i] 195s if c not in joneschrs: 195s print( 'illegal char in symmetry xyz') 195s 195s 195s if c==' ': 195s continue 195s 195s 195s if c==',': 195s axis = drel_runtime.aug_add(axis,1) 195s inum = 0 195s 195s sign = 1 195s 195s 195s elif c=='+': 195s sign = drel_runtime.drel_dot(+1,1) 195s 195s elif c=='-': 195s sign = drel_runtime.drel_dot(-1,1) 195s 195s elif c=='x': 195s s[axis,0] = sign 195s 195s elif c=='y': 195s s[axis,1] = sign 195s 195s elif c=='z': 195s s[axis,2] = sign 195s 195s else: 195s if inum==0: 195s m = int( c) 195s 195s if inum==1 and c!='/': 195s print( 'illegal num in symmetry xyz') 195s 195s 195s if inum==2: 195s n = int( c) 195s if n==5: 195s print( 'illegal translation in symmetry xyz') 195s 195s 195s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 195s 195s sign = 1 195s 195s 195s 195s inum = drel_runtime.aug_add(inum,1) 195s 195s 195s 195s 195s 195s SeitzFromJones = s 195s 195s 195s return SeitzFromJones 195s 195s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 195s def Symop (n,t,ciffile): 195s d = drel_runtime.drel_add(t,5) 195s 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])) 195s 195s 195s return Symop 195s 195s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 195s def Closest (v,w,ciffile): 195s d = numpy.subtract(v,w) 195s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 195s 195s Closest = list( [drel_runtime.drel_add(v,t),t]) 195s 195s 195s return Closest 195s 195s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 195s def SymKey (s,ciffile): 195s if s=='.': 195s n = 1 195s 195s else: 195s n = int( s[0]) 195s 195s SymKey = n 195s 195s 195s return SymKey 195s 195s demo_dic0.1.1 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 195s Doing full dictionary initialisation 195s Target id: _full_frame.id 195s Target id: _full_frame.frame_id 195s Target id: _simple_array_axis.vector_convention2 195s Found explicit loop category alias: saa for simple_array_axis 195s Target id: _diffrn_scan.frame_id_start 195s Found explicit loop category alias: ds for diffrn_scan 195s Target id: _array_structure_list.id 195s Target id: diffrn_scan_simple_frames 195s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 195s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_scan_array_data.scan_id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 195s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 195s __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)]]}) 195s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 195s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 195s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 195s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 195s __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))])]}) 195s 195s 195s 195s 195s Target id: _diffrn_data_frame.detector_element_key 195s Target id: _diffrn_scan_simple.axis_id 195s Found explicit loop category alias: dss for diffrn_scan_simple 195s Target id: _diffrn_data_frame.key 195s Found explicit loop category alias: ddf for diffrn_data_frame 195s Target id: _scan_array_data.array_data 195s Found explicit loop category alias: sad for scan_array_data 195s Set sub_subject to diffrn_scan 195s Set sub_subject to diffrn_scan_frame 195s Set sub_subject to full_frame 195s Set sub_subject to array_data 195s Target id: diffrn_scan_frame 195s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 195s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 195s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 195s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 195s 195s 195s 195s Target id: _axis.key 195s Target id: _full_frame.scan_id 195s Target id: _simple_array_axis.offset_convention2 195s Found explicit loop category alias: saa for simple_array_axis 195s Target id: simple_array_axis 195s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 195s seen_sets = list() 195s seen_axes = list() 195s coupled_sets = list() 195s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 195s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 195s 195s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 195s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 195s 195s else: 195s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 195s 195s 195s 195s coupled_axes = list() 195s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for __pi2 in __loop_range2: 195s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 195s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 195s 195s 195s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_axis.id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for __pi2 in __loop_range2: 195s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 195s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 195s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 195s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 195s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 195s 195s 195s 195s 195s Target id: _axis.vector[1] 196s Target id: _diffrn_scan_axis.key 196s Target id: _diffrn_scan_frame.key 196s Target id: _diffrn_scan.number_of_detectors 196s Target id: _diffrn_detector_monolithic_element.key 196s Target id: _axis.vector[3] 196s Target id: _axis.offset_convention2 196s Target id: _diffrn_scan.number_of_scanned_axes 196s Found explicit loop category alias: ds for diffrn_scan 196s Target id: _diffrn_scan_simple_frames.id 196s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 196s Target id: array_data 196s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 196s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for __pi2 in __loop_range2: 196s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 196s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 196s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 196s 196s 196s 196s 196s Target id: _diffrn_detector.number_of_elements 196s Found explicit loop category alias: dd for diffrn_detector 196s Target id: _axis.vector 196s Target id: _axis.vector_convention2 196s Target id: _axis.offset 196s Target id: _axis.vector[2] 196s Target id: _array_structure_list_axis.id 196s Target id: scan_array_data 196s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 196s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 196s 196s 196s 196s Target id: _diffrn_detector_element.key 196s Target id: simple_data_axis 196s Set sub_subject to diffrn_scan 196s Set sub_subject to full_frame 196s Set sub_subject to diffrn_scan_simple 196s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 196s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_scan_array_data.scan_id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 196s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 196s 196s frame_key = StarList([scan_id,one_frame_id]) 196s 196s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 196s 196s maxprec = 0 196s 196s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_array_structure_list.array_id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for __pi2 in __loop_range2: 196s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 196s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 196s precedence = ciffile["_array_structure_list.precedence"][__pi2] 196s 196s maxprec = max( StarList([maxprec,precedence])) 196s 196s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range3 = range(len(ciffile[__pycitems[0]])) 196s for __pi3 in __loop_range3: 196s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 196s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 196s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 196s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 196s 196s 196s 196s 196s 196s 196s 196s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 196s __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')]}) 196s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 196s 196s 196s 196s 196s All recursive calls will set allow_defaults to False 196s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 196s Aliases for _diffrn_detector_monolithic.id: [] 196s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 196s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 196s Aliases for _diffrn_detector.number_of_elements: [] 196s Executing function for _diffrn_detector.number_of_elements: 196s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 196s Function passed variables 'adscq210-sn457' 197s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id'}. 197s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 197s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 197s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 197s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.id'] 197s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 197s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 197s Turning [1] into string 197s 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']} 197s Set _diffrn_detector.number_of_elements to derived value [1] 197s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s Source dataname set: {'make', 'id', 'number_of_axes', 'gain_setting', 'layer_thickness', 'number_of_elements', 'description', 'diffrn_id'} 197s Target dataname set: {'id'} 197s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 197s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s 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']} 197s Fixing item order for ['_diffrn_detector_monolithic.id'] 197s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 197s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 197s CIF_CORE3.0.06 is a DDLm dictionary 197s Import mode All applied to following frames 198s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 198s COM_VAL1.4.05 is a DDLm dictionary 198s Import mode All applied to following frames 198s [] 198s Loopable cats:[] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{} 198s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 198s TEMPL_ATTR1.4.08 is a DDLm dictionary 198s Import mode All applied to following frames 198s [] 198s Loopable cats:[] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{} 198s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 198s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 198s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 198s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 199s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 199s Doing full dictionary initialisation 199s Target id: _refln.f_squared_calc 199s Target id: _space_group.crystal_system 199s Target id: geom_angle 199s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 199s dmin = ciffile['_geom.bond_distance_min'] 199s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for i in __loop_range1: 199s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for j in __loop_range2: 199s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 199s continue 199s 199s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 199s 199s d1 = numpy.linalg.norm( v1) 199s 199s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 199s continue 199s 199s 199s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 199s 199s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range3 = range(len(ciffile[__pycitems[0]])) 199s __loop_range3 = [a for a in __loop_range3 if a > j] 199s for k in __loop_range3: 199s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 199s continue 199s 199s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 199s 199s d2 = numpy.linalg.norm( v2) 199s 199s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 199s continue 199s 199s 199s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 199s 199s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 199s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 199s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 199s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 199s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 199s 199s 199s 199s 199s 199s 199s 199s 199s Target id: _model_site.radius_contact 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Target id: _cell.convert_uiso_to_uij 199s Found explicit loop category alias: c for cell 199s Target id: _atom_sites_cartn_transform.mat_33 199s Target id: _display_colour.rgb 199s Found explicit loop category alias: c for display_colour 199s Target id: _cell.vector_c 199s Target id: _cell.atomic_mass 199s Target id: _refln.form_factor_table 199s Found explicit loop category alias: r for refln 199s Target id: _cell.reciprocal_metric_tensor 199s Found explicit loop category alias: c for cell 199s Target id: _cell.vector_b 199s Target id: _atom_sites_fract_transform.matrix 199s Found explicit loop category alias: a for atom_sites_fract_transform 199s Target id: _refln.d_spacing 199s Target id: _model_site.radius_bond 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Target id: _space_group_symop.seitz_matrix 199s Target id: _atom_type_scat.cromer_mann_coeffs 199s Found explicit loop category alias: t for atom_type_scat 199s Target id: _cell.reciprocal_angle_beta 199s Found explicit loop category alias: c for cell 199s Target id: _geom_hbond.angle_dha 199s Found explicit loop category alias: a for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _space_group.multiplicity 199s Target id: _atom_type_scat.hi_ang_fox_coeffs 199s Found explicit loop category alias: t for atom_type_scat 199s Target id: atom_type 199s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 199s typelist = list() 199s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_atom_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 199s if type not in typelist: 199s typelist = drel_runtime.aug_append(typelist,type) 199s 199s 199s 199s for type in copy(typelist): 199s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 199s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 199s 199s 199s 199s Target id: _refln.f_meas_su 199s Target id: _exptl_crystal.f_000 199s Target id: _cell.reciprocal_length_c 199s Target id: _cell.reciprocal_length_a 199s Target id: _atom_site.tensor_beta 199s Found explicit loop category alias: a for atom_site 199s Target id: _atom_sites_cartn_transform.mat_11 199s Target id: _atom_sites_cartn_transform.mat_22 199s Target id: _refln.phase_calc 199s Target id: _refine_ls.r_factor_all 199s Target id: _atom_site_aniso.type_symbol 199s Target id: _geom_hbond.distance_dh 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _atom_type_scat.dispersion 199s Found explicit loop category alias: s for atom_type_scat 199s Target id: _space_group_symop.rt 199s Target id: _exptl_crystal.density_diffrn 199s Target id: _geom_angle.value 199s Found explicit loop category alias: a for geom_angle 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _cell.reciprocal_vector_a 199s Found explicit loop category alias: c for cell 199s Target id: _atom_sites_cartn_transform.mat_23 199s Target id: _cell_measurement_refln.hkl 199s Found explicit loop category alias: c for cell_measurement_refln 199s Target id: _cell.vector_a 199s Target id: _refln.sin_theta_over_lambda 199s Found explicit loop category alias: r for refln 199s Target id: _refln.f_meas 199s Target id: _atom_site.site_symmetry_multiplicity 199s Found explicit loop category alias: a for atom_site 199s Target id: _cell.reciprocal_vector_c 199s Found explicit loop category alias: c for cell 199s Target id: geom_torsion 199s Syntax error at position 1410, line 100135 token =, value = 199s Surrounding text: .atom_site_label_1 = m1.label 199s .atom_site_label_2 *= m2.label 199s .atom_site_label_3 = m3.label 199s 199s Syntax error in method for geom_torsion; leaving as is 199s ("", 'SyntaxError()') 199s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 199s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 199s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 199s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 199s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 199s tok = call_errorfunc(self.errorfunc, errtoken, self) 199s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 199s r = errorfunc(token) 199s ^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 199s raise SyntaxError 199s None 199s Target id: _cell.orthogonal_matrix 199s Found explicit loop category alias: c for cell 199s Target id: _geom_hbond.distance_ha 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _refln.a_meas 199s Target id: _atom_site_aniso.matrix_u 199s Found explicit loop category alias: a for atom_site_aniso 199s Target id: _refine_diff.density_min 199s Target id: _geom_bond.distance 199s Found explicit loop category alias: b for geom_bond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _cell.metric_tensor 199s Found explicit loop category alias: c for cell 199s Target id: _geom_contact.distance 199s Found explicit loop category alias: c for geom_contact 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 199s atomlist = list() 199s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_atom_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 199s 199s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 199s 199s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 199s 199s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 199s 199s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 199s 199s 199s molelist = list() 199s dmin = ciffile['_geom.bond_distance_min'] 199s m = 0 199s n = 0 199s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 199s if m1!=0: 199s continue 199s 199s m = drel_runtime.aug_add(m,1) 199s 199s n = drel_runtime.aug_add(n,1) 199s 199s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 199s 199s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 199s 199s while True: 199s connect = "no" 199s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 199s if m2!=m: 199s continue 199s 199s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 199s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_space_group_symop.id'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for ns in __loop_range2: 199s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 199s bxyz,tran = Closest( axyz,a2,ciffile) 199s 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 199s 199s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 199s 199s if d>dmin and d %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 199s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 199s 199s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for __pi2 in __loop_range2: 199s if ciffile["_model_site.symop"][__pi2]!='1_555': 199s continue 199s 199s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 199s 199s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 199s 199s label = ciffile["_model_site.label"][__pi2] 199s 199s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_space_group_symop.id'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range3 = range(len(ciffile[__pycitems[0]])) 199s for ns in __loop_range3: 199s 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]) 199s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s tran = list( StarList([i,j,k])) 199s bxyz = drel_runtime.drel_add(axyz,tran) 199s 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 199s 199s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 199s 199s if dradc: 199s continue 199s 199s 199s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 199s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 199s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 199s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 199s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s Target id: _reflns.limit_max 199s Found explicit loop category alias: t for reflns 199s Target id: _diffrn_orient_matrix.ubij 199s Found explicit loop category alias: o for diffrn_orient_matrix 199s Target id: _atom_type_scat.dispersion_imag 199s Found explicit loop category alias: q for atom_type_scat 199s Target id: _cell.volume 199s Found explicit loop category alias: c for cell 199s Target id: _diffrn_reflns.limit_min 199s Found explicit loop category alias: t for diffrn_reflns 199s Target id: _atom_sites_cartn_transform.mat_12 199s Target id: _space_group_symop.id 199s Target id: _atom_sites_cartn_transform.vector 199s Target id: _exptl_crystal.colour 199s Target id: _refln.intensity_calc 199s Target id: _cell.reciprocal_vector_b 199s Found explicit loop category alias: c for cell 199s Target id: _space_group_symop.r 199s Target id: _geom_hbond.distance_da 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _refln.f_calc 199s Target id: geom_bond 199s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 199s dmin = ciffile['_geom.bond_distance_min'] 199s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for i in __loop_range1: 199s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for j in __loop_range2: 199s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 199s continue 199s 199s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 199s 199s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 199s continue 199s 199s 199s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 199s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 199s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 199s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 199s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 199s 199s 199s 199s 199s 199s 199s Target id: _cell.reciprocal_angle_gamma 199s Found explicit loop category alias: c for cell 199s Target id: _cell.reciprocal_orthogonal_matrix 199s Target id: _atom_sites_cartn_transform.mat_31 199s Target id: _atom_site.fract_xyz 199s Found explicit loop category alias: a for atom_site 199s Target id: _atom_sites_cartn_transform.matrix 199s Target id: _refln.b_calc 199s 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 }'] 199s 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 }"] 199s 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 }"] 199s 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 }'] 199s 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 }"] 199s 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 }'] 199s 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 }"] 199s Set sub_subject to space_group_symop 199s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 199s def SymEquiv (c,x,ciffile): 199s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 199s 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)) 199s 199s 199s return SymEquiv 199s 199s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 199s def SymLat (s,ciffile): 199s if s[0]==' ': 199s v = StarList([5,5,5]) 199s 199s else: 199s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 199s 199s SymLat = numpy.subtract(v,5) 199s 199s 199s return SymLat 199s 199s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 199s def AtomType (s,ciffile): 199s m = len( s) 199s n = 1 199s 199s if m>1 and s[1] not in '0123456789': 199s n = 2 199s 199s 199s if m>2 and s[2] in '+-': 199s n = 3 199s 199s 199s if m>3 and s[3] in '+-': 199s n = 4 199s 199s 199s AtomType = s[0:n] 199s 199s 199s return AtomType 199s 199s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 199s def SeitzFromJones (j,ciffile): 199s joneschrs = "123456xyz/,+- " 199s 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') 199s 199s axis = 0 199s 199s sign = 1 199s 199s inum = 0 199s 199s for i in range(0,numpy.subtract(len( j),1)+1,1): 199s c = j[i] 199s if c not in joneschrs: 199s print( 'illegal char in symmetry xyz') 199s 199s 199s if c==' ': 199s continue 199s 199s 199s if c==',': 199s axis = drel_runtime.aug_add(axis,1) 199s inum = 0 199s 199s sign = 1 199s 199s 199s elif c=='+': 199s sign = drel_runtime.drel_dot(+1,1) 199s 199s elif c=='-': 199s sign = drel_runtime.drel_dot(-1,1) 199s 199s elif c=='x': 199s s[axis,0] = sign 199s 199s elif c=='y': 199s s[axis,1] = sign 199s 199s elif c=='z': 199s s[axis,2] = sign 199s 199s else: 199s if inum==0: 199s m = int( c) 199s 199s if inum==1 and c!='/': 199s print( 'illegal num in symmetry xyz') 199s 199s 199s if inum==2: 199s n = int( c) 199s if n==5: 199s print( 'illegal translation in symmetry xyz') 199s 199s 199s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 199s 199s sign = 1 199s 199s 199s 199s inum = drel_runtime.aug_add(inum,1) 199s 199s 199s 199s 199s 199s SeitzFromJones = s 199s 199s 199s return SeitzFromJones 200s 200s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 200s def Symop (n,t,ciffile): 200s d = drel_runtime.drel_add(t,5) 200s 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])) 200s 200s 200s return Symop 200s 200s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 200s def Closest (v,w,ciffile): 200s d = numpy.subtract(v,w) 200s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 200s 200s Closest = list( [drel_runtime.drel_add(v,t),t]) 200s 200s 200s return Closest 200s 200s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 200s def SymKey (s,ciffile): 200s if s=='.': 200s n = 1 200s 200s else: 200s n = int( s[0]) 200s 200s SymKey = n 200s 200s 200s return SymKey 200s 200s demo_dic0.1.1 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 200s Doing full dictionary initialisation 200s Target id: _full_frame.id 200s Target id: _full_frame.frame_id 200s Target id: _simple_array_axis.vector_convention2 200s Found explicit loop category alias: saa for simple_array_axis 200s Target id: _diffrn_scan.frame_id_start 200s Found explicit loop category alias: ds for diffrn_scan 200s Target id: _array_structure_list.id 200s Target id: diffrn_scan_simple_frames 200s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 200s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_scan_array_data.scan_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 200s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 200s __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)]]}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 200s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 200s __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))])]}) 200s 200s 200s 200s 200s Target id: _diffrn_data_frame.detector_element_key 200s Target id: _diffrn_scan_simple.axis_id 200s Found explicit loop category alias: dss for diffrn_scan_simple 200s Target id: _diffrn_data_frame.key 200s Found explicit loop category alias: ddf for diffrn_data_frame 200s Target id: _scan_array_data.array_data 200s Found explicit loop category alias: sad for scan_array_data 200s Set sub_subject to diffrn_scan 200s Set sub_subject to diffrn_scan_frame 200s Set sub_subject to full_frame 200s Set sub_subject to array_data 200s Target id: diffrn_scan_frame 200s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 200s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 200s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 200s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 200s 200s 200s 200s Target id: _axis.key 200s Target id: _full_frame.scan_id 200s Target id: _simple_array_axis.offset_convention2 200s Found explicit loop category alias: saa for simple_array_axis 200s Target id: simple_array_axis 200s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 200s seen_sets = list() 200s seen_axes = list() 200s coupled_sets = list() 200s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 200s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 200s 200s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 200s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 200s 200s else: 200s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 200s 200s 200s 200s coupled_axes = list() 200s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 200s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 200s 200s 200s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_axis.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 200s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 200s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 200s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 200s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 200s 200s 200s 200s 200s Target id: _axis.vector[1] 200s Target id: _diffrn_scan_axis.key 200s Target id: _diffrn_scan_frame.key 200s Target id: _diffrn_scan.number_of_detectors 200s Target id: _diffrn_detector_monolithic_element.key 200s Target id: _axis.vector[3] 200s Target id: _axis.offset_convention2 200s Target id: _diffrn_scan.number_of_scanned_axes 200s Found explicit loop category alias: ds for diffrn_scan 200s Target id: _diffrn_scan_simple_frames.id 200s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 200s Target id: array_data 200s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 200s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 200s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 200s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 200s 200s 200s 200s 200s Target id: _diffrn_detector.number_of_elements 200s Found explicit loop category alias: dd for diffrn_detector 200s Target id: _axis.vector 200s Target id: _axis.vector_convention2 200s Target id: _axis.offset 200s Target id: _axis.vector[2] 200s Target id: _array_structure_list_axis.id 200s Target id: scan_array_data 200s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 200s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 200s 200s 200s 200s Target id: _diffrn_detector_element.key 200s Target id: simple_data_axis 200s Set sub_subject to diffrn_scan 200s Set sub_subject to full_frame 200s Set sub_subject to diffrn_scan_simple 200s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 200s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_scan_array_data.scan_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 200s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 200s 200s frame_key = StarList([scan_id,one_frame_id]) 200s 200s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 200s 200s maxprec = 0 200s 200s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_array_structure_list.array_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 200s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 200s precedence = ciffile["_array_structure_list.precedence"][__pi2] 200s 200s maxprec = max( StarList([maxprec,precedence])) 200s 200s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range3 = range(len(ciffile[__pycitems[0]])) 200s for __pi3 in __loop_range3: 200s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 200s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 200s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 200s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 200s 200s 200s 200s 200s 200s 200s 200s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 200s __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')]}) 200s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 200s 200s 200s 200s 200s All recursive calls will set allow_defaults to False 200s Recursion watch: call stack: ['_full_frame.id'] 200s Aliases for _full_frame.id: [] 200s **Now constructing category full_frame using DDLm attributes** 200s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 200s Aliases for _diffrn_data_frame.detector_element_key: [] 200s Executing function for _diffrn_data_frame.detector_element_key: 200s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 200s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 200s Function passed variables 'element1' 'adscq210-sn457' 200s Function passed variables 'element1' 'adscq210-sn457' 200s Function passed variables 'element1' 'adscq210-sn457' 200s Function passed variables 'element1' 'adscq210-sn457' 200s Function passed variables 'element1' 'adscq210-sn457' 200s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id'] 200s _diffrn_data_frame.id: is_value False provide_value False value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 200s _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']] 200s 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']} 200s 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']] 200s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 200s Aliases for _diffrn_detector_monolithic_element.key: [] 200s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 200s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 200s Aliases for _diffrn_detector_monolithic.id: [] 200s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 200s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 200s Aliases for _diffrn_detector.number_of_elements: [] 200s Executing function for _diffrn_detector.number_of_elements: 200s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 200s Function passed variables 'adscq210-sn457' 200s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id'} 200s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 200s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 200s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 200s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.id'] 200s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 200s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 200s Turning [1] into string 200s 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']} 200s Set _diffrn_detector.number_of_elements to derived value [1] 200s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s Source dataname set: {'make', 'id', 'number_of_axes', 'gain_setting', 'layer_thickness', 'number_of_elements', 'description', 'diffrn_id'} 200s Target dataname set: {'id'} 200s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 200s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 200s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s 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']} 200s Fixing item order for ['_diffrn_detector_monolithic.id'] 200s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 200s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 200s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 200s Aliases for _diffrn_detector_element.key: [] 200s Executing function for _diffrn_detector_element.key: 200s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 200s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 200s Function passed variables 'element1' 'adscq210-sn457' 200s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 200s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s 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']} 200s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 200s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s Source dataname set: {'reference_center_units', 'id', 'reference_center_slow', 'detector_id', 'key', 'reference_center_fast'} 200s Target dataname set: {'key', 'id', 'detector_id'} 200s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 200s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 200s Source dataname set: {'id'} 200s Target dataname set: {'key', 'id', 'detector_id'} 200s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 200s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 200s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s 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']} 200s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 200s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s 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']} 200s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 200s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s 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']} 200s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 200s **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']} 200s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 200s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 200s Aliases for _diffrn_data_frame.key: [] 200s Executing function for _diffrn_data_frame.key: 200s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 200s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 200s Function passed variables 'scan1' 'frame1' 200s Function passed variables 'scan1' 'frame2' 200s Function passed variables 'scan1' 'frame3' 200s Function passed variables 'scan1' 'frame4' 200s Function passed variables 'scan1' 'frame5' 200s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id'] 200s _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']] 200s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s 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']} 200s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 200s Source dataname set: {'details', 'id', 'detector_element_key', 'binary_id', 'array_id', 'detector_element_id', 'array_section_id', 'detector_id', 'scan_id', 'key', 'center_slow', 'center_units', 'center_fast'} 200s Target dataname set: {'frame_id', 'id', 'detector_element_key', 'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 200s Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 200s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 200s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 200s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 200s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 200s Source dataname set: {'key', 'id', 'detector_id'} 200s Target dataname set: {'frame_id', 'id', 'detector_element_key', 'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 200s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 200s Adding _full_frame.id, found pre-existing names: [] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s 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']} 200s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _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']] 200s 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']} 200s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 200s 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.array_id']} 200s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.id', '_full_frame.array_id', '_full_frame.detector_element_key'] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 200s 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.array_id', '_full_frame.binary_id']} 200s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.id', '_full_frame.array_id', '_full_frame.binary_id', '_full_frame.detector_element_key'] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 200s 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.array_id', '_full_frame.binary_id', '_full_frame.detector_element_id']} 200s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.id', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id', '_full_frame.detector_element_key'] 200s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 200s 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.array_id', '_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.scan_id']} 200s Fixing item order for ['_full_frame.id'] 200s **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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 200s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 200s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 203s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]. 203s CIF_CORE3.0.06 is a DDLm dictionary 203s Import mode All applied to following frames 203s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 203s COM_VAL1.4.05 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:[] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{} 203s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 203s TEMPL_ATTR1.4.08 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:[] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{} 203s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 203s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 203s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 203s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 203s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 203s Doing full dictionary initialisation 203s Target id: _refln.f_squared_calc 203s Target id: _space_group.crystal_system 203s Target id: geom_angle 203s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 203s dmin = ciffile['_geom.bond_distance_min'] 203s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for i in __loop_range1: 203s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 203s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for j in __loop_range2: 203s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 203s continue 203s 203s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 203s 203s d1 = numpy.linalg.norm( v1) 203s 203s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 203s continue 203s 203s 203s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 203s 203s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range3 = range(len(ciffile[__pycitems[0]])) 203s __loop_range3 = [a for a in __loop_range3 if a > j] 203s for k in __loop_range3: 203s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 203s continue 203s 203s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 203s 203s d2 = numpy.linalg.norm( v2) 203s 203s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 203s continue 203s 203s 203s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 203s 203s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 203s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 203s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 203s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 203s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 203s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 203s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 203s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 203s 203s 203s 203s 203s 203s 203s 203s 203s Target id: _model_site.radius_contact 203s Found explicit loop category alias: m for model_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_type 203s Target id: _cell.convert_uiso_to_uij 203s Found explicit loop category alias: c for cell 203s Target id: _atom_sites_cartn_transform.mat_33 203s Target id: _display_colour.rgb 203s Found explicit loop category alias: c for display_colour 203s Target id: _cell.vector_c 203s Target id: _cell.atomic_mass 203s Target id: _refln.form_factor_table 203s Found explicit loop category alias: r for refln 203s Target id: _cell.reciprocal_metric_tensor 203s Found explicit loop category alias: c for cell 203s Target id: _cell.vector_b 203s Target id: _atom_sites_fract_transform.matrix 203s Found explicit loop category alias: a for atom_sites_fract_transform 203s Target id: _refln.d_spacing 203s Target id: _model_site.radius_bond 203s Found explicit loop category alias: m for model_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_type 203s Target id: _space_group_symop.seitz_matrix 203s Target id: _atom_type_scat.cromer_mann_coeffs 203s Found explicit loop category alias: t for atom_type_scat 203s Target id: _cell.reciprocal_angle_beta 203s Found explicit loop category alias: c for cell 203s Target id: _geom_hbond.angle_dha 203s Found explicit loop category alias: a for geom_hbond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _space_group.multiplicity 203s Target id: _atom_type_scat.hi_ang_fox_coeffs 203s Found explicit loop category alias: t for atom_type_scat 203s Target id: atom_type 203s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 203s typelist = list() 203s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_atom_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 203s if type not in typelist: 203s typelist = drel_runtime.aug_append(typelist,type) 203s 203s 203s 203s for type in copy(typelist): 203s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 203s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 203s 203s 203s 203s Target id: _refln.f_meas_su 203s Target id: _exptl_crystal.f_000 203s Target id: _cell.reciprocal_length_c 203s Target id: _cell.reciprocal_length_a 203s Target id: _atom_site.tensor_beta 203s Found explicit loop category alias: a for atom_site 203s Target id: _atom_sites_cartn_transform.mat_11 203s Target id: _atom_sites_cartn_transform.mat_22 203s Target id: _refln.phase_calc 203s Target id: _refine_ls.r_factor_all 203s Target id: _atom_site_aniso.type_symbol 203s Target id: _geom_hbond.distance_dh 203s Found explicit loop category alias: g for geom_hbond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _atom_type_scat.dispersion 203s Found explicit loop category alias: s for atom_type_scat 203s Target id: _space_group_symop.rt 203s Target id: _exptl_crystal.density_diffrn 203s Target id: _geom_angle.value 203s Found explicit loop category alias: a for geom_angle 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _cell.reciprocal_vector_a 203s Found explicit loop category alias: c for cell 203s Target id: _atom_sites_cartn_transform.mat_23 203s Target id: _cell_measurement_refln.hkl 203s Found explicit loop category alias: c for cell_measurement_refln 203s Target id: _cell.vector_a 203s Target id: _refln.sin_theta_over_lambda 203s Found explicit loop category alias: r for refln 203s Target id: _refln.f_meas 203s Target id: _atom_site.site_symmetry_multiplicity 203s Found explicit loop category alias: a for atom_site 203s Target id: _cell.reciprocal_vector_c 203s Found explicit loop category alias: c for cell 203s Target id: geom_torsion 203s Syntax error at position 1410, line 106856 token =, value = 203s Surrounding text: .atom_site_label_1 = m1.label 203s .atom_site_label_2 *= m2.label 203s .atom_site_label_3 = m3.label 203s 203s Syntax error in method for geom_torsion; leaving as is 203s ("", 'SyntaxError()') 203s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 203s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 203s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 203s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 203s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 203s tok = call_errorfunc(self.errorfunc, errtoken, self) 203s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 203s r = errorfunc(token) 203s ^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 203s raise SyntaxError 203s None 203s Target id: _cell.orthogonal_matrix 203s Found explicit loop category alias: c for cell 203s Target id: _geom_hbond.distance_ha 203s Found explicit loop category alias: g for geom_hbond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _refln.a_meas 203s Target id: _atom_site_aniso.matrix_u 203s Found explicit loop category alias: a for atom_site_aniso 203s Target id: _refine_diff.density_min 203s Target id: _geom_bond.distance 203s Found explicit loop category alias: b for geom_bond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _cell.metric_tensor 203s Found explicit loop category alias: c for cell 203s Target id: _geom_contact.distance 203s Found explicit loop category alias: c for geom_contact 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: model_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_type 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_type 203s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 203s atomlist = list() 203s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_atom_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 203s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 203s 203s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 203s 203s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 203s 203s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 203s 203s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 203s 203s 203s molelist = list() 203s dmin = ciffile['_geom.bond_distance_min'] 203s m = 0 203s n = 0 203s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 203s if m1!=0: 203s continue 203s 203s m = drel_runtime.aug_add(m,1) 203s 203s n = drel_runtime.aug_add(n,1) 203s 203s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 203s 203s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 203s 203s while True: 203s connect = "no" 203s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 203s if m2!=m: 203s continue 203s 203s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 203s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 203s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_space_group_symop.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for ns in __loop_range2: 203s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 203s bxyz,tran = Closest( axyz,a2,ciffile) 203s 203s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 203s 203s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 203s 203s if d>dmin and d %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 203s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 203s 203s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_model_site.symop"][__pi2]!='1_555': 203s continue 203s 203s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 203s 203s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 203s 203s label = ciffile["_model_site.label"][__pi2] 203s 203s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_space_group_symop.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range3 = range(len(ciffile[__pycitems[0]])) 203s for ns in __loop_range3: 203s 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]) 203s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 203s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 203s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 203s tran = list( StarList([i,j,k])) 203s bxyz = drel_runtime.drel_add(axyz,tran) 203s 203s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 203s 203s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 203s 203s if dradc: 203s continue 203s 203s 203s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 203s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 203s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 203s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 203s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s Target id: _reflns.limit_max 203s Found explicit loop category alias: t for reflns 203s Target id: _diffrn_orient_matrix.ubij 203s Found explicit loop category alias: o for diffrn_orient_matrix 203s Target id: _atom_type_scat.dispersion_imag 203s Found explicit loop category alias: q for atom_type_scat 203s Target id: _cell.volume 203s Found explicit loop category alias: c for cell 203s Target id: _diffrn_reflns.limit_min 203s Found explicit loop category alias: t for diffrn_reflns 203s Target id: _atom_sites_cartn_transform.mat_12 203s Target id: _space_group_symop.id 203s Target id: _atom_sites_cartn_transform.vector 203s Target id: _exptl_crystal.colour 203s Target id: _refln.intensity_calc 203s Target id: _cell.reciprocal_vector_b 203s Found explicit loop category alias: c for cell 203s Target id: _space_group_symop.r 203s Target id: _geom_hbond.distance_da 203s Found explicit loop category alias: g for geom_hbond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _refln.f_calc 203s Target id: geom_bond 203s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 203s dmin = ciffile['_geom.bond_distance_min'] 203s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for i in __loop_range1: 203s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 203s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for j in __loop_range2: 203s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 203s continue 203s 203s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 203s 203s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 203s continue 203s 203s 203s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 203s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 203s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 203s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 203s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 203s 203s 203s 203s 203s 205s . 205s Target id: _cell.reciprocal_angle_gamma 205s Found explicit loop category alias: c for cell 205s Target id: _cell.reciprocal_orthogonal_matrix 205s Target id: _atom_sites_cartn_transform.mat_31 205s Target id: _atom_site.fract_xyz 205s Found explicit loop category alias: a for atom_site 205s Target id: _atom_sites_cartn_transform.matrix 205s Target id: _refln.b_calc 205s 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 }'] 205s 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 }"] 205s 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 }"] 205s 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 }'] 205s 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 }"] 205s 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 }'] 205s 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 }"] 205s Set sub_subject to space_group_symop 205s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 205s def SymEquiv (c,x,ciffile): 205s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 205s 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)) 205s 205s 205s return SymEquiv 205s 205s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 205s def SymLat (s,ciffile): 205s if s[0]==' ': 205s v = StarList([5,5,5]) 205s 205s else: 205s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 205s 205s SymLat = numpy.subtract(v,5) 205s 205s 205s return SymLat 205s 205s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 205s def AtomType (s,ciffile): 205s m = len( s) 205s n = 1 205s 205s if m>1 and s[1] not in '0123456789': 205s n = 2 205s 205s 205s if m>2 and s[2] in '+-': 205s n = 3 205s 205s 205s if m>3 and s[3] in '+-': 205s n = 4 205s 205s 205s AtomType = s[0:n] 205s 205s 205s return AtomType 205s 205s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 205s def SeitzFromJones (j,ciffile): 205s joneschrs = "123456xyz/,+- " 205s 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') 205s 205s axis = 0 205s 205s sign = 1 205s 205s inum = 0 205s 205s for i in range(0,numpy.subtract(len( j),1)+1,1): 205s c = j[i] 205s if c not in joneschrs: 205s print( 'illegal char in symmetry xyz') 205s 205s 205s if c==' ': 205s continue 205s 205s 205s if c==',': 205s axis = drel_runtime.aug_add(axis,1) 205s inum = 0 205s 205s sign = 1 205s 205s 205s elif c=='+': 205s sign = drel_runtime.drel_dot(+1,1) 205s 205s elif c=='-': 205s sign = drel_runtime.drel_dot(-1,1) 205s 205s elif c=='x': 205s s[axis,0] = sign 205s 205s elif c=='y': 205s s[axis,1] = sign 205s 205s elif c=='z': 205s s[axis,2] = sign 205s 205s else: 205s if inum==0: 205s m = int( c) 205s 205s if inum==1 and c!='/': 205s print( 'illegal num in symmetry xyz') 205s 205s 205s if inum==2: 205s n = int( c) 205s if n==5: 205s print( 'illegal translation in symmetry xyz') 205s 205s 205s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 205s 205s sign = 1 205s 205s 205s 205s inum = drel_runtime.aug_add(inum,1) 205s 205s 205s 205s 205s 205s SeitzFromJones = s 205s 205s 205s return SeitzFromJones 205s 205s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 205s def Symop (n,t,ciffile): 205s d = drel_runtime.drel_add(t,5) 205s 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])) 205s 205s 205s return Symop 205s 205s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 205s def Closest (v,w,ciffile): 205s d = numpy.subtract(v,w) 205s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 205s 205s Closest = list( [drel_runtime.drel_add(v,t),t]) 205s 205s 205s return Closest 205s 205s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 205s def SymKey (s,ciffile): 205s if s=='.': 205s n = 1 205s 205s else: 205s n = int( s[0]) 205s 205s SymKey = n 205s 205s 205s return SymKey 205s 205s CIF_CORE3.0.06 is a DDLm dictionary 205s Import mode All applied to following frames 206s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 206s COM_VAL1.4.05 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 206s TEMPL_ATTR1.4.08 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 206s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 206s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 206s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 206s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 206s Doing full dictionary initialisation 206s Target id: _refln.f_squared_calc 206s Target id: _space_group.crystal_system 206s Target id: geom_angle 206s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 206s dmin = ciffile['_geom.bond_distance_min'] 206s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for i in __loop_range1: 206s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for j in __loop_range2: 206s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 206s continue 206s 206s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 206s 206s d1 = numpy.linalg.norm( v1) 206s 206s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 206s continue 206s 206s 206s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 206s 206s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s __loop_range3 = [a for a in __loop_range3 if a > j] 206s for k in __loop_range3: 206s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 206s continue 206s 206s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 206s 206s d2 = numpy.linalg.norm( v2) 206s 206s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 206s continue 206s 206s 206s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 206s 206s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 206s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 206s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 206s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 206s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 206s 206s 206s 206s 206s 206s 206s 206s 206s Target id: _model_site.radius_contact 206s Found explicit loop category alias: m for model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Target id: _cell.convert_uiso_to_uij 206s Found explicit loop category alias: c for cell 206s Target id: _atom_sites_cartn_transform.mat_33 206s Target id: _display_colour.rgb 206s Found explicit loop category alias: c for display_colour 206s Target id: _cell.vector_c 206s Target id: _cell.atomic_mass 206s Target id: _refln.form_factor_table 206s Found explicit loop category alias: r for refln 206s Target id: _cell.reciprocal_metric_tensor 206s Found explicit loop category alias: c for cell 206s Target id: _cell.vector_b 206s Target id: _atom_sites_fract_transform.matrix 206s Found explicit loop category alias: a for atom_sites_fract_transform 206s Target id: _refln.d_spacing 206s Target id: _model_site.radius_bond 206s Found explicit loop category alias: m for model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Target id: _space_group_symop.seitz_matrix 206s Target id: _atom_type_scat.cromer_mann_coeffs 206s Found explicit loop category alias: t for atom_type_scat 206s Target id: _cell.reciprocal_angle_beta 206s Found explicit loop category alias: c for cell 206s Target id: _geom_hbond.angle_dha 206s Found explicit loop category alias: a for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _space_group.multiplicity 206s Target id: _atom_type_scat.hi_ang_fox_coeffs 206s Found explicit loop category alias: t for atom_type_scat 206s Target id: atom_type 206s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 206s typelist = list() 206s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_atom_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 206s if type not in typelist: 206s typelist = drel_runtime.aug_append(typelist,type) 206s 206s 206s 206s for type in copy(typelist): 206s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 206s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 206s 206s 206s 206s Target id: _refln.f_meas_su 206s Target id: _exptl_crystal.f_000 206s Target id: _cell.reciprocal_length_c 206s Target id: _cell.reciprocal_length_a 206s Target id: _atom_site.tensor_beta 206s Found explicit loop category alias: a for atom_site 206s Target id: _atom_sites_cartn_transform.mat_11 206s Target id: _atom_sites_cartn_transform.mat_22 206s Target id: _refln.phase_calc 206s Target id: _refine_ls.r_factor_all 206s Target id: _atom_site_aniso.type_symbol 206s Target id: _geom_hbond.distance_dh 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _atom_type_scat.dispersion 206s Found explicit loop category alias: s for atom_type_scat 206s Target id: _space_group_symop.rt 206s Target id: _exptl_crystal.density_diffrn 206s Target id: _geom_angle.value 206s Found explicit loop category alias: a for geom_angle 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _cell.reciprocal_vector_a 206s Found explicit loop category alias: c for cell 206s Target id: _atom_sites_cartn_transform.mat_23 206s Target id: _cell_measurement_refln.hkl 206s Found explicit loop category alias: c for cell_measurement_refln 206s Target id: _cell.vector_a 206s Target id: _refln.sin_theta_over_lambda 206s Found explicit loop category alias: r for refln 206s Target id: _refln.f_meas 206s Target id: _atom_site.site_symmetry_multiplicity 206s Found explicit loop category alias: a for atom_site 206s Target id: _cell.reciprocal_vector_c 206s Found explicit loop category alias: c for cell 206s Target id: geom_torsion 206s Syntax error at position 1410, line 112910 token =, value = 206s Surrounding text: .atom_site_label_1 = m1.label 206s .atom_site_label_2 *= m2.label 206s .atom_site_label_3 = m3.label 206s 206s Syntax error in method for geom_torsion; leaving as is 206s ("", 'SyntaxError()') 206s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 206s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 206s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 206s tok = call_errorfunc(self.errorfunc, errtoken, self) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 206s r = errorfunc(token) 206s ^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 206s raise SyntaxError 206s None 206s Target id: _cell.orthogonal_matrix 206s Found explicit loop category alias: c for cell 206s Target id: _geom_hbond.distance_ha 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _refln.a_meas 206s Target id: _atom_site_aniso.matrix_u 206s Found explicit loop category alias: a for atom_site_aniso 206s Target id: _refine_diff.density_min 206s Target id: _geom_bond.distance 206s Found explicit loop category alias: b for geom_bond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _cell.metric_tensor 206s Found explicit loop category alias: c for cell 206s Target id: _geom_contact.distance 206s Found explicit loop category alias: c for geom_contact 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 206s atomlist = list() 206s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_atom_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 206s 206s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 206s 206s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 206s 206s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 206s 206s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 206s 206s 206s molelist = list() 206s dmin = ciffile['_geom.bond_distance_min'] 206s m = 0 206s n = 0 206s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 206s if m1!=0: 206s continue 206s 206s m = drel_runtime.aug_add(m,1) 206s 206s n = drel_runtime.aug_add(n,1) 206s 206s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 206s 206s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 206s 206s while True: 206s connect = "no" 206s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 206s if m2!=m: 206s continue 206s 206s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 206s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_space_group_symop.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for ns in __loop_range2: 206s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 206s bxyz,tran = Closest( axyz,a2,ciffile) 206s 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 206s 206s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 206s 206s if d>dmin and d %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 206s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 206s 206s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s if ciffile["_model_site.symop"][__pi2]!='1_555': 206s continue 206s 206s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 206s 206s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 206s 206s label = ciffile["_model_site.label"][__pi2] 206s 206s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_space_group_symop.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s for ns in __loop_range3: 206s 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]) 206s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s tran = list( StarList([i,j,k])) 206s bxyz = drel_runtime.drel_add(axyz,tran) 206s 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 206s 206s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 206s 206s if dradc: 206s continue 206s 206s 206s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 206s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 206s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 206s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 206s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s Target id: _reflns.limit_max 206s Found explicit loop category alias: t for reflns 206s Target id: _diffrn_orient_matrix.ubij 206s Found explicit loop category alias: o for diffrn_orient_matrix 206s Target id: _atom_type_scat.dispersion_imag 206s Found explicit loop category alias: q for atom_type_scat 206s Target id: _cell.volume 206s Found explicit loop category alias: c for cell 206s Target id: _diffrn_reflns.limit_min 206s Found explicit loop category alias: t for diffrn_reflns 206s Target id: _atom_sites_cartn_transform.mat_12 206s Target id: _space_group_symop.id 207s Target id: _atom_sites_cartn_transform.vector 207s Target id: _exptl_crystal.colour 207s Target id: _refln.intensity_calc 207s Target id: _cell.reciprocal_vector_b 207s Found explicit loop category alias: c for cell 207s Target id: _space_group_symop.r 207s Target id: _geom_hbond.distance_da 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _refln.f_calc 207s Target id: geom_bond 207s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 207s dmin = ciffile['_geom.bond_distance_min'] 207s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for i in __loop_range1: 207s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for j in __loop_range2: 207s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 207s continue 207s 207s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 207s 207s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 207s continue 207s 207s 207s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 207s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 207s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 207s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 207s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 207s 207s 207s 207s 207s 207s 207s Target id: _cell.reciprocal_angle_gamma 207s Found explicit loop category alias: c for cell 207s Target id: _cell.reciprocal_orthogonal_matrix 207s Target id: _atom_sites_cartn_transform.mat_31 207s Target id: _atom_site.fract_xyz 207s Found explicit loop category alias: a for atom_site 207s Target id: _atom_sites_cartn_transform.matrix 207s Target id: _refln.b_calc 207s 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 }'] 207s 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 }"] 207s 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 }"] 207s 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 }'] 207s 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 }"] 207s 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 }'] 207s 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 }"] 207s Set sub_subject to space_group_symop 207s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 207s def SymEquiv (c,x,ciffile): 207s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 207s 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)) 207s 207s 207s return SymEquiv 207s 207s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 207s def SymLat (s,ciffile): 207s if s[0]==' ': 207s v = StarList([5,5,5]) 207s 207s else: 207s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 207s 207s SymLat = numpy.subtract(v,5) 207s 207s 207s return SymLat 207s 207s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 207s def AtomType (s,ciffile): 207s m = len( s) 207s n = 1 207s 207s if m>1 and s[1] not in '0123456789': 207s n = 2 207s 207s 207s if m>2 and s[2] in '+-': 207s n = 3 207s 207s 207s if m>3 and s[3] in '+-': 207s n = 4 207s 207s 207s AtomType = s[0:n] 207s 207s 207s return AtomType 207s 207s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 207s def SeitzFromJones (j,ciffile): 207s joneschrs = "123456xyz/,+- " 207s 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') 207s 207s axis = 0 207s 207s sign = 1 207s 207s inum = 0 207s 207s for i in range(0,numpy.subtract(len( j),1)+1,1): 207s c = j[i] 207s if c not in joneschrs: 207s print( 'illegal char in symmetry xyz') 207s 207s 207s if c==' ': 207s continue 207s 207s 207s if c==',': 207s axis = drel_runtime.aug_add(axis,1) 207s inum = 0 207s 207s sign = 1 207s 207s 207s elif c=='+': 207s sign = drel_runtime.drel_dot(+1,1) 207s 207s elif c=='-': 207s sign = drel_runtime.drel_dot(-1,1) 207s 207s elif c=='x': 207s s[axis,0] = sign 207s 207s elif c=='y': 207s s[axis,1] = sign 207s 207s elif c=='z': 207s s[axis,2] = sign 207s 207s else: 207s if inum==0: 207s m = int( c) 207s 207s if inum==1 and c!='/': 207s print( 'illegal num in symmetry xyz') 207s 207s 207s if inum==2: 207s n = int( c) 207s if n==5: 207s print( 'illegal translation in symmetry xyz') 207s 207s 207s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 207s 207s sign = 1 207s 207s 207s 207s inum = drel_runtime.aug_add(inum,1) 207s 207s 207s 207s 207s 207s SeitzFromJones = s 207s 207s 207s return SeitzFromJones 209s . 209s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 209s def Symop (n,t,ciffile): 209s d = drel_runtime.drel_add(t,5) 209s 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])) 209s 209s 209s return Symop 209s 209s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 209s def Closest (v,w,ciffile): 209s d = numpy.subtract(v,w) 209s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 209s 209s Closest = list( [drel_runtime.drel_add(v,t),t]) 209s 209s 209s return Closest 209s 209s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 209s def SymKey (s,ciffile): 209s if s=='.': 209s n = 1 209s 209s else: 209s n = int( s[0]) 209s 209s SymKey = n 209s 209s 209s return SymKey 209s 209s CIF_CORE3.0.06 is a DDLm dictionary 209s Import mode All applied to following frames 209s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 209s COM_VAL1.4.05 is a DDLm dictionary 209s Import mode All applied to following frames 209s [] 209s Loopable cats:[] 209s Expansion list:{} 209s Expansion cat/obj values: {} 209s Keys for categories{} 209s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 209s TEMPL_ATTR1.4.08 is a DDLm dictionary 209s Import mode All applied to following frames 209s [] 209s Loopable cats:[] 209s Expansion list:{} 209s Expansion cat/obj values: {} 209s Keys for categories{} 209s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 210s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 210s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 210s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 210s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 210s Doing full dictionary initialisation 210s Target id: _refln.f_squared_calc 210s Target id: _space_group.crystal_system 210s Target id: geom_angle 210s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 210s dmin = ciffile['_geom.bond_distance_min'] 210s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for i in __loop_range1: 210s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 210s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for j in __loop_range2: 210s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 210s continue 210s 210s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 210s 210s d1 = numpy.linalg.norm( v1) 210s 210s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 210s continue 210s 210s 210s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 210s 210s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range3 = range(len(ciffile[__pycitems[0]])) 210s __loop_range3 = [a for a in __loop_range3 if a > j] 210s for k in __loop_range3: 210s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 210s continue 210s 210s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 210s 210s d2 = numpy.linalg.norm( v2) 210s 210s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 210s continue 210s 210s 210s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 210s 210s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 210s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 210s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 210s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 210s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 210s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 210s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 210s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 210s 210s 210s 210s 210s 210s 210s 210s 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: _cell.convert_uiso_to_uij 210s Found explicit loop category alias: c for cell 210s Target id: _atom_sites_cartn_transform.mat_33 210s Target id: _display_colour.rgb 210s Found explicit loop category alias: c for display_colour 210s Target id: _cell.vector_c 210s Target id: _cell.atomic_mass 210s Target id: _refln.form_factor_table 210s Found explicit loop category alias: r for refln 210s Target id: _cell.reciprocal_metric_tensor 210s Found explicit loop category alias: c for cell 210s Target id: _cell.vector_b 210s Target id: _atom_sites_fract_transform.matrix 210s Found explicit loop category alias: a for atom_sites_fract_transform 210s Target id: _refln.d_spacing 210s Target id: _model_site.radius_bond 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: _space_group_symop.seitz_matrix 210s Target id: _atom_type_scat.cromer_mann_coeffs 210s Found explicit loop category alias: t for atom_type_scat 210s Target id: _cell.reciprocal_angle_beta 210s Found explicit loop category alias: c for cell 210s Target id: _geom_hbond.angle_dha 210s Found explicit loop category alias: a for geom_hbond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _space_group.multiplicity 210s Target id: _atom_type_scat.hi_ang_fox_coeffs 210s Found explicit loop category alias: t for atom_type_scat 210s Target id: atom_type 210s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 210s typelist = list() 210s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_atom_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 210s if type not in typelist: 210s typelist = drel_runtime.aug_append(typelist,type) 210s 210s 210s 210s for type in copy(typelist): 210s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 210s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 210s 210s 210s 210s Target id: _refln.f_meas_su 210s Target id: _exptl_crystal.f_000 210s Target id: _cell.reciprocal_length_c 210s Target id: _cell.reciprocal_length_a 210s Target id: _atom_site.tensor_beta 210s Found explicit loop category alias: a for atom_site 210s Target id: _atom_sites_cartn_transform.mat_11 210s Target id: _atom_sites_cartn_transform.mat_22 210s Target id: _refln.phase_calc 210s Target id: _refine_ls.r_factor_all 210s Target id: _atom_site_aniso.type_symbol 210s Target id: _geom_hbond.distance_dh 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 Target id: _atom_type_scat.dispersion 210s Found explicit loop category alias: s for atom_type_scat 210s Target id: _space_group_symop.rt 210s Target id: _exptl_crystal.density_diffrn 210s Target id: _geom_angle.value 210s Found explicit loop category alias: a for geom_angle 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _cell.reciprocal_vector_a 210s Found explicit loop category alias: c for cell 210s Target id: _atom_sites_cartn_transform.mat_23 210s Target id: _cell_measurement_refln.hkl 210s Found explicit loop category alias: c for cell_measurement_refln 210s Target id: _cell.vector_a 210s Target id: _refln.sin_theta_over_lambda 210s Found explicit loop category alias: r for refln 210s Target id: _refln.f_meas 210s Target id: _atom_site.site_symmetry_multiplicity 210s Found explicit loop category alias: a for atom_site 210s Target id: _cell.reciprocal_vector_c 210s Found explicit loop category alias: c for cell 210s Target id: geom_torsion 210s Syntax error at position 1410, line 118964 token =, value = 210s Surrounding text: .atom_site_label_1 = m1.label 210s .atom_site_label_2 *= m2.label 210s .atom_site_label_3 = m3.label 210s 210s Syntax error in method for geom_torsion; leaving as is 210s ("", 'SyntaxError()') 210s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 210s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 210s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 210s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 210s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 210s tok = call_errorfunc(self.errorfunc, errtoken, self) 210s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 210s r = errorfunc(token) 210s ^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 210s raise SyntaxError 210s None 210s Target id: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 210s Target id: _atom_site_aniso.matrix_u 210s Found explicit loop category alias: a for atom_site_aniso 210s Target id: _refine_diff.density_min 210s Target id: _geom_bond.distance 210s Found explicit loop category alias: b for geom_bond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _cell.metric_tensor 210s Found explicit loop category alias: c for cell 210s Target id: _geom_contact.distance 210s Found explicit loop category alias: c for geom_contact 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: model_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 210s atomlist = list() 210s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_atom_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 210s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 210s 210s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 210s 210s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 210s 210s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 210s 210s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 210s 210s 210s molelist = list() 210s dmin = ciffile['_geom.bond_distance_min'] 210s m = 0 210s n = 0 210s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 210s if m1!=0: 210s continue 210s 210s m = drel_runtime.aug_add(m,1) 210s 210s n = drel_runtime.aug_add(n,1) 210s 210s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 210s 210s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 210s 210s while True: 210s connect = "no" 210s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 210s if m2!=m: 210s continue 210s 210s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 210s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 210s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_space_group_symop.id'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for ns in __loop_range2: 210s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 210s bxyz,tran = Closest( axyz,a2,ciffile) 210s 210s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 210s 210s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 210s 210s if d>dmin and d %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 210s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 210s 210s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for __pi2 in __loop_range2: 210s if ciffile["_model_site.symop"][__pi2]!='1_555': 210s continue 210s 210s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 210s 210s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 210s 210s label = ciffile["_model_site.label"][__pi2] 210s 210s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_space_group_symop.id'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range3 = range(len(ciffile[__pycitems[0]])) 210s for ns in __loop_range3: 210s 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]) 210s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 210s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 210s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 210s tran = list( StarList([i,j,k])) 210s bxyz = drel_runtime.drel_add(axyz,tran) 210s 210s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 210s 210s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 210s 210s if dradc: 210s continue 210s 210s 210s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 210s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 210s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 210s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 210s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s Target id: _reflns.limit_max 210s Found explicit loop category alias: t for reflns 210s Target id: _diffrn_orient_matrix.ubij 210s Found explicit loop category alias: o for diffrn_orient_matrix 210s Target id: _atom_type_scat.dispersion_imag 210s Found explicit loop category alias: q for atom_type_scat 210s Target id: _cell.volume 210s Found explicit loop category alias: c for cell 210s Target id: _diffrn_reflns.limit_min 210s Found explicit loop category alias: t for diffrn_reflns 210s Target id: _atom_sites_cartn_transform.mat_12 210s Target id: _space_group_symop.id 210s Target id: _atom_sites_cartn_transform.vector 210s Target id: _exptl_crystal.colour 210s Target id: _refln.intensity_calc 210s Target id: _cell.reciprocal_vector_b 210s Found explicit loop category alias: c for cell 210s Target id: _space_group_symop.r 210s Target id: _geom_hbond.distance_da 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 Target id: _refln.f_calc 210s Target id: geom_bond 210s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 210s dmin = ciffile['_geom.bond_distance_min'] 210s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for i in __loop_range1: 210s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 210s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for j in __loop_range2: 210s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 210s continue 210s 210s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 210s 210s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 210s continue 210s 210s 210s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 210s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 210s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 210s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 210s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 210s 210s 210s 210s 210s 210s 210s Target id: _cell.reciprocal_angle_gamma 210s Found explicit loop category alias: c for cell 210s Target id: _cell.reciprocal_orthogonal_matrix 210s Target id: _atom_sites_cartn_transform.mat_31 210s Target id: _atom_site.fract_xyz 210s Found explicit loop category alias: a for atom_site 210s Target id: _atom_sites_cartn_transform.matrix 210s Target id: _refln.b_calc 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 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 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 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 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 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 '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 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 '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 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 _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 210s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 210s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 210s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 210s Keyed packet: ['O', '0', '15.999', '12'] 210s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 210s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 210s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 210s _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'] 212s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1']. 212s All recursive calls will set allow_defaults to False 212s Recursion watch: call stack: ['_atom_type.radius_bond'] 212s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 212s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 212s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 212s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 212s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 212s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 212s Turning [0.74, 0.77, 0.37] into string 212s 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']} 212s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 212s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 212s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 212s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 212s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 212s Turning [0.74, 0.77, 0.37] into string 212s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 212s CIF_CORE3.0.06 is a DDLm dictionary 212s Import mode All applied to following frames 213s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 213s COM_VAL1.4.05 is a DDLm dictionary 213s Import mode All applied to following frames 213s [] 213s Loopable cats:[] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{} 213s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 213s TEMPL_ATTR1.4.08 is a DDLm dictionary 213s Import mode All applied to following frames 213s [] 213s Loopable cats:[] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{} 213s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 213s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 213s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 213s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 213s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 213s Doing full dictionary initialisation 213s Target id: _refln.f_squared_calc 213s Target id: _space_group.crystal_system 213s Target id: geom_angle 213s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 213s dmin = ciffile['_geom.bond_distance_min'] 213s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range1 = range(len(ciffile[__pycitems[0]])) 213s for i in __loop_range1: 213s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 213s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range2 = range(len(ciffile[__pycitems[0]])) 213s for j in __loop_range2: 213s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 213s continue 213s 213s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 213s 213s d1 = numpy.linalg.norm( v1) 213s 213s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 213s continue 213s 213s 213s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 213s 213s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range3 = range(len(ciffile[__pycitems[0]])) 213s __loop_range3 = [a for a in __loop_range3 if a > j] 213s for k in __loop_range3: 213s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 213s continue 213s 213s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 213s 213s d2 = numpy.linalg.norm( v2) 213s 213s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 213s continue 213s 213s 213s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 213s 213s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 213s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 213s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 213s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 213s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 213s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 213s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 213s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 213s 213s 213s 213s 213s 213s 213s 213s 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: _cell.convert_uiso_to_uij 213s Found explicit loop category alias: c for cell 213s Target id: _atom_sites_cartn_transform.mat_33 213s Target id: _display_colour.rgb 213s Found explicit loop category alias: c for display_colour 213s Target id: _cell.vector_c 213s Target id: _cell.atomic_mass 213s Target id: _refln.form_factor_table 213s Found explicit loop category alias: r for refln 213s Target id: _cell.reciprocal_metric_tensor 213s Found explicit loop category alias: c for cell 213s Target id: _cell.vector_b 213s Target id: _atom_sites_fract_transform.matrix 213s Found explicit loop category alias: a for atom_sites_fract_transform 213s Target id: _refln.d_spacing 213s Target id: _model_site.radius_bond 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: _space_group_symop.seitz_matrix 213s Target id: _atom_type_scat.cromer_mann_coeffs 213s Found explicit loop category alias: t for atom_type_scat 213s Target id: _cell.reciprocal_angle_beta 213s Found explicit loop category alias: c for cell 213s Target id: _geom_hbond.angle_dha 213s Found explicit loop category alias: a for geom_hbond 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_site 213s Target id: _space_group.multiplicity 213s Target id: _atom_type_scat.hi_ang_fox_coeffs 213s Found explicit loop category alias: t for atom_type_scat 213s Target id: atom_type 213s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 213s typelist = list() 213s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_atom_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range1 = range(len(ciffile[__pycitems[0]])) 213s for __pi1 in __loop_range1: 213s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 213s if type not in typelist: 213s typelist = drel_runtime.aug_append(typelist,type) 213s 213s 213s 213s for type in copy(typelist): 213s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 213s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 213s 213s 213s 213s Target id: _refln.f_meas_su 213s Target id: _exptl_crystal.f_000 213s Target id: _cell.reciprocal_length_c 213s Target id: _cell.reciprocal_length_a 213s Target id: _atom_site.tensor_beta 213s Found explicit loop category alias: a for atom_site 213s Target id: _atom_sites_cartn_transform.mat_11 213s Target id: _atom_sites_cartn_transform.mat_22 213s Target id: _refln.phase_calc 213s Target id: _refine_ls.r_factor_all 213s Target id: _atom_site_aniso.type_symbol 213s Target id: _geom_hbond.distance_dh 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 Target id: _atom_type_scat.dispersion 213s Found explicit loop category alias: s for atom_type_scat 213s Target id: _space_group_symop.rt 213s Target id: _exptl_crystal.density_diffrn 213s Target id: _geom_angle.value 213s Found explicit loop category alias: a for geom_angle 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_site 213s Target id: _cell.reciprocal_vector_a 213s Found explicit loop category alias: c for cell 213s Target id: _atom_sites_cartn_transform.mat_23 213s Target id: _cell_measurement_refln.hkl 213s Found explicit loop category alias: c for cell_measurement_refln 213s Target id: _cell.vector_a 213s Target id: _refln.sin_theta_over_lambda 213s Found explicit loop category alias: r for refln 213s Target id: _refln.f_meas 213s Target id: _atom_site.site_symmetry_multiplicity 213s Found explicit loop category alias: a for atom_site 213s Target id: _cell.reciprocal_vector_c 213s Found explicit loop category alias: c for cell 213s Target id: geom_torsion 213s Syntax error at position 1410, line 125018 token =, value = 213s Surrounding text: .atom_site_label_1 = m1.label 213s .atom_site_label_2 *= m2.label 213s .atom_site_label_3 = m3.label 213s 213s Syntax error in method for geom_torsion; leaving as is 213s ("", 'SyntaxError()') 213s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 213s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 213s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 213s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 213s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 213s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 213s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 213s tok = call_errorfunc(self.errorfunc, errtoken, self) 213s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 213s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 213s r = errorfunc(token) 213s ^^^^^^^^^^^^^^^^ 213s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 213s raise SyntaxError 213s None 213s Target id: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 213s Target id: _atom_site_aniso.matrix_u 213s Found explicit loop category alias: a for atom_site_aniso 213s Target id: _refine_diff.density_min 213s Target id: _geom_bond.distance 213s Found explicit loop category alias: b for geom_bond 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_site 213s Target id: _cell.metric_tensor 213s Found explicit loop category alias: c for cell 213s Target id: _geom_contact.distance 213s Found explicit loop category alias: c for geom_contact 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_site 213s Target id: model_site 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_type 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_type 213s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 213s atomlist = list() 213s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_atom_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range1 = range(len(ciffile[__pycitems[0]])) 213s for __pi1 in __loop_range1: 213s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 213s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 213s 213s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 213s 213s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 213s 213s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 213s 213s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 213s 213s 213s molelist = list() 213s dmin = ciffile['_geom.bond_distance_min'] 213s m = 0 213s n = 0 213s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 213s if m1!=0: 213s continue 213s 213s m = drel_runtime.aug_add(m,1) 213s 213s n = drel_runtime.aug_add(n,1) 213s 213s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 213s 213s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 213s 213s while True: 213s connect = "no" 213s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 213s if m2!=m: 213s continue 213s 213s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 213s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 213s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_space_group_symop.id'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range2 = range(len(ciffile[__pycitems[0]])) 213s for ns in __loop_range2: 213s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 213s bxyz,tran = Closest( axyz,a2,ciffile) 213s 213s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 213s 213s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 213s 213s if d>dmin and d %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range1 = range(len(ciffile[__pycitems[0]])) 213s for __pi1 in __loop_range1: 213s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 213s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 213s 213s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range2 = range(len(ciffile[__pycitems[0]])) 213s for __pi2 in __loop_range2: 213s if ciffile["_model_site.symop"][__pi2]!='1_555': 213s continue 213s 213s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 213s 213s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 213s 213s label = ciffile["_model_site.label"][__pi2] 213s 213s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_space_group_symop.id'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range3 = range(len(ciffile[__pycitems[0]])) 213s for ns in __loop_range3: 213s 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]) 213s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 213s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 213s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 213s tran = list( StarList([i,j,k])) 213s bxyz = drel_runtime.drel_add(axyz,tran) 213s 213s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 213s 213s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 213s 213s if dradc: 213s continue 213s 213s 213s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 213s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 213s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 213s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 213s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 213s 213s 213s 213s 213s 213s 213s 213s 213s 213s 213s 213s 213s Target id: _reflns.limit_max 213s Found explicit loop category alias: t for reflns 213s Target id: _diffrn_orient_matrix.ubij 213s Found explicit loop category alias: o for diffrn_orient_matrix 213s Target id: _atom_type_scat.dispersion_imag 213s Found explicit loop category alias: q for atom_type_scat 213s Target id: _cell.volume 213s Found explicit loop category alias: c for cell 213s Target id: _diffrn_reflns.limit_min 213s Found explicit loop category alias: t for diffrn_reflns 213s Target id: _atom_sites_cartn_transform.mat_12 213s Target id: _space_group_symop.id 214s Target id: _atom_sites_cartn_transform.vector 214s Target id: _exptl_crystal.colour 214s Target id: _refln.intensity_calc 214s Target id: _cell.reciprocal_vector_b 214s Found explicit loop category alias: c for cell 214s Target id: _space_group_symop.r 214s Target id: _geom_hbond.distance_da 214s Found explicit loop category alias: g for geom_hbond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _refln.f_calc 214s Target id: geom_bond 214s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 214s dmin = ciffile['_geom.bond_distance_min'] 214s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for i in __loop_range1: 214s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for j in __loop_range2: 214s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 214s continue 214s 214s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 214s 214s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 214s continue 214s 214s 214s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 214s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 214s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 214s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 214s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 214s 214s 214s 214s 214s 214s 214s Target id: _cell.reciprocal_angle_gamma 214s Found explicit loop category alias: c for cell 214s Target id: _cell.reciprocal_orthogonal_matrix 214s Target id: _atom_sites_cartn_transform.mat_31 214s Target id: _atom_site.fract_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _atom_sites_cartn_transform.matrix 214s Target id: _refln.b_calc 214s 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 }'] 214s 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 }"] 214s 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 }"] 214s 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 }'] 214s 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 }"] 214s 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 }'] 214s 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 }"] 214s Set sub_subject to space_group_symop 214s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 214s def SymEquiv (c,x,ciffile): 214s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 214s 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)) 214s 214s 214s return SymEquiv 214s 214s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 214s def SymLat (s,ciffile): 214s if s[0]==' ': 214s v = StarList([5,5,5]) 214s 214s else: 214s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 214s 214s SymLat = numpy.subtract(v,5) 214s 214s 214s return SymLat 214s 214s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 214s def AtomType (s,ciffile): 214s m = len( s) 214s n = 1 214s 214s if m>1 and s[1] not in '0123456789': 214s n = 2 214s 214s 214s if m>2 and s[2] in '+-': 214s n = 3 214s 214s 214s if m>3 and s[3] in '+-': 214s n = 4 214s 214s 214s AtomType = s[0:n] 214s 214s 214s return AtomType 214s 214s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 214s def SeitzFromJones (j,ciffile): 214s joneschrs = "123456xyz/,+- " 214s 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') 214s 214s axis = 0 214s 214s sign = 1 214s 214s inum = 0 214s 214s for i in range(0,numpy.subtract(len( j),1)+1,1): 214s c = j[i] 214s if c not in joneschrs: 214s print( 'illegal char in symmetry xyz') 214s 214s 214s if c==' ': 214s continue 214s 214s 214s if c==',': 214s axis = drel_runtime.aug_add(axis,1) 214s inum = 0 214s 214s sign = 1 214s 214s 214s elif c=='+': 214s sign = drel_runtime.drel_dot(+1,1) 214s 214s elif c=='-': 214s sign = drel_runtime.drel_dot(-1,1) 214s 214s elif c=='x': 214s s[axis,0] = sign 214s 214s elif c=='y': 214s s[axis,1] = sign 214s 214s elif c=='z': 214s s[axis,2] = sign 214s 214s else: 214s if inum==0: 214s m = int( c) 214s 214s if inum==1 and c!='/': 214s print( 'illegal num in symmetry xyz') 214s 214s 214s if inum==2: 214s n = int( c) 214s if n==5: 214s print( 'illegal translation in symmetry xyz') 214s 214s 214s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 214s 214s sign = 1 214s 214s 214s 214s inum = drel_runtime.aug_add(inum,1) 214s 214s 214s 214s 214s 214s SeitzFromJones = s 214s 214s 214s return SeitzFromJones 214s 214s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 214s def Symop (n,t,ciffile): 214s d = drel_runtime.drel_add(t,5) 214s 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])) 214s 214s 214s return Symop 214s 214s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 214s def Closest (v,w,ciffile): 214s d = numpy.subtract(v,w) 214s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 214s 214s Closest = list( [drel_runtime.drel_add(v,t),t]) 214s 214s 214s return Closest 214s 214s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 214s def SymKey (s,ciffile): 214s if s=='.': 214s n = 1 214s 214s else: 214s n = int( s[0]) 214s 214s SymKey = n 214s 214s 214s return SymKey 214s 214s demo_dic0.1.1 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 214s Doing full dictionary initialisation 214s Target id: _full_frame.id 214s Target id: _full_frame.frame_id 214s Target id: _simple_array_axis.vector_convention2 214s Found explicit loop category alias: saa for simple_array_axis 214s Target id: _diffrn_scan.frame_id_start 214s Found explicit loop category alias: ds for diffrn_scan 214s Target id: _array_structure_list.id 214s Target id: diffrn_scan_simple_frames 214s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 214s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_scan_array_data.scan_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 214s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 214s __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)]]}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 214s __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))])]}) 214s 214s 214s 214s 214s Target id: _diffrn_data_frame.detector_element_key 214s Target id: _diffrn_scan_simple.axis_id 214s Found explicit loop category alias: dss for diffrn_scan_simple 214s Target id: _diffrn_data_frame.key 214s Found explicit loop category alias: ddf for diffrn_data_frame 214s Target id: _scan_array_data.array_data 214s Found explicit loop category alias: sad for scan_array_data 214s Set sub_subject to diffrn_scan 214s Set sub_subject to diffrn_scan_frame 214s Set sub_subject to full_frame 214s Set sub_subject to array_data 214s Target id: diffrn_scan_frame 214s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 214s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 214s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 214s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 214s 214s 214s 214s Target id: _axis.key 214s Target id: _full_frame.scan_id 214s Target id: _simple_array_axis.offset_convention2 214s Found explicit loop category alias: saa for simple_array_axis 214s Target id: simple_array_axis 214s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 214s seen_sets = list() 214s seen_axes = list() 214s coupled_sets = list() 214s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 214s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 214s 214s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 214s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 214s 214s else: 214s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 214s 214s 214s 214s coupled_axes = list() 214s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 214s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 214s 214s 214s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_axis.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 214s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 214s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 214s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 214s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 214s 214s 214s 214s 214s Target id: _axis.vector[1] 214s Target id: _diffrn_scan_axis.key 214s Target id: _diffrn_scan_frame.key 214s Target id: _diffrn_scan.number_of_detectors 214s Target id: _diffrn_detector_monolithic_element.key 214s Target id: _axis.vector[3] 214s Target id: _axis.offset_convention2 214s Target id: _diffrn_scan.number_of_scanned_axes 214s Found explicit loop category alias: ds for diffrn_scan 214s Target id: _diffrn_scan_simple_frames.id 214s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 214s Target id: array_data 214s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 214s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 214s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 214s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 214s 214s 214s 214s 214s Target id: _diffrn_detector.number_of_elements 214s Found explicit loop category alias: dd for diffrn_detector 214s Target id: _axis.vector 214s Target id: _axis.vector_convention2 214s Target id: _axis.offset 214s Target id: _axis.vector[2] 214s Target id: _array_structure_list_axis.id 214s Target id: scan_array_data 214s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 214s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 214s 214s 214s 214s Target id: _diffrn_detector_element.key 214s Target id: simple_data_axis 214s Set sub_subject to diffrn_scan 214s Set sub_subject to full_frame 214s Set sub_subject to diffrn_scan_simple 214s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 214s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_scan_array_data.scan_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 214s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 214s 214s frame_key = StarList([scan_id,one_frame_id]) 214s 214s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 214s 214s maxprec = 0 214s 214s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list.array_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 214s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 214s precedence = ciffile["_array_structure_list.precedence"][__pi2] 214s 214s maxprec = max( StarList([maxprec,precedence])) 214s 214s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range3 = range(len(ciffile[__pycitems[0]])) 214s for __pi3 in __loop_range3: 214s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 214s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 214s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 214s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 214s 214s 214s 214s 214s 214s 214s 214s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 214s __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')]}) 214s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 214s 214s 214s 214s 214s All recursive calls will set allow_defaults to False 214s Recursion watch: call stack: ['_diffrn_detector.id'] 214s Aliases for _diffrn_detector.id: [] 214s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 214s Source dataname set: {'id'} 214s Target dataname set: {'make', 'id', 'number_of_axes', 'gain_setting', 'layer_thickness', 'number_of_elements', 'description', 'diffrn_id'} 214s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 214s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 216s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']. 216s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 216s Adding _diffrn_detector.id, found pre-existing names: [] 216s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 216s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 216s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 216s 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']} 216s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 216s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 216s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 216s Turning [1] into string 216s 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']} 216s Fixing item order for [] 216s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 216s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 216s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 216s Turning [1] into string 216s q,r = ['ADSCQ210-SN457'] , [1] 216s CIF_CORE3.0.06 is a DDLm dictionary 216s Import mode All applied to following frames 217s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 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.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 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.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 217s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 217s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 217s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 218s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 218s Doing full dictionary initialisation 218s Target id: _refln.f_squared_calc 218s Target id: _space_group.crystal_system 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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: _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: _cell.convert_uiso_to_uij 218s Found explicit loop category alias: c for cell 218s Target id: _atom_sites_cartn_transform.mat_33 218s Target id: _display_colour.rgb 218s Found explicit loop category alias: c for display_colour 218s Target id: _cell.vector_c 218s Target id: _cell.atomic_mass 218s Target id: _refln.form_factor_table 218s Found explicit loop category alias: r for refln 218s Target id: _cell.reciprocal_metric_tensor 218s Found explicit loop category alias: c for cell 218s Target id: _cell.vector_b 218s Target id: _atom_sites_fract_transform.matrix 218s Found explicit loop category alias: a for atom_sites_fract_transform 218s Target id: _refln.d_spacing 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: _space_group_symop.seitz_matrix 218s Target id: _atom_type_scat.cromer_mann_coeffs 218s Found explicit loop category alias: t for atom_type_scat 218s Target id: _cell.reciprocal_angle_beta 218s Found explicit loop category alias: c for cell 218s Target id: _geom_hbond.angle_dha 218s Found explicit loop category alias: a for geom_hbond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _space_group.multiplicity 218s Target id: _atom_type_scat.hi_ang_fox_coeffs 218s Found explicit loop category alias: t for atom_type_scat 218s Target id: atom_type 218s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 218s typelist = list() 218s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_atom_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for __pi1 in __loop_range1: 218s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 218s if type not in typelist: 218s typelist = drel_runtime.aug_append(typelist,type) 218s 218s 218s 218s for type in copy(typelist): 218s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 218s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 218s 218s 218s 218s Target id: _refln.f_meas_su 218s Target id: _exptl_crystal.f_000 218s Target id: _cell.reciprocal_length_c 218s Target id: _cell.reciprocal_length_a 218s Target id: _atom_site.tensor_beta 218s Found explicit loop category alias: a for atom_site 218s Target id: _atom_sites_cartn_transform.mat_11 218s Target id: _atom_sites_cartn_transform.mat_22 218s Target id: _refln.phase_calc 218s Target id: _refine_ls.r_factor_all 218s Target id: _atom_site_aniso.type_symbol 218s Target id: _geom_hbond.distance_dh 218s Found explicit loop category alias: g for geom_hbond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _atom_type_scat.dispersion 218s Found explicit loop category alias: s for atom_type_scat 218s Target id: _space_group_symop.rt 218s Target id: _exptl_crystal.density_diffrn 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: _cell.reciprocal_vector_a 218s Found explicit loop category alias: c for cell 218s Target id: _atom_sites_cartn_transform.mat_23 218s Target id: _cell_measurement_refln.hkl 218s Found explicit loop category alias: c for cell_measurement_refln 218s Target id: _cell.vector_a 218s Target id: _refln.sin_theta_over_lambda 218s Found explicit loop category alias: r for refln 218s Target id: _refln.f_meas 218s Target id: _atom_site.site_symmetry_multiplicity 218s Found explicit loop category alias: a for atom_site 218s Target id: _cell.reciprocal_vector_c 218s Found explicit loop category alias: c for cell 218s Target id: geom_torsion 218s Syntax error at position 1410, line 131739 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: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 218s Target id: _atom_site_aniso.matrix_u 218s Found explicit loop category alias: a for atom_site_aniso 218s Target id: _refine_diff.density_min 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.metric_tensor 218s Found explicit loop category alias: c for cell 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: 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_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 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.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 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['_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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 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: _reflns.limit_max 218s Found explicit loop category alias: t for reflns 218s Target id: _diffrn_orient_matrix.ubij 218s Found explicit loop category alias: o for diffrn_orient_matrix 218s Target id: _atom_type_scat.dispersion_imag 218s Found explicit loop category alias: q for atom_type_scat 218s Target id: _cell.volume 218s Found explicit loop category alias: c for cell 218s Target id: _diffrn_reflns.limit_min 218s Found explicit loop category alias: t for diffrn_reflns 218s Target id: _atom_sites_cartn_transform.mat_12 218s Target id: _space_group_symop.id 218s Target id: _atom_sites_cartn_transform.vector 218s Target id: _exptl_crystal.colour 218s Target id: _refln.intensity_calc 218s Target id: _cell.reciprocal_vector_b 218s Found explicit loop category alias: c for cell 218s Target id: _space_group_symop.r 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: _refln.f_calc 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 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.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range2 = range(len(ciffile[__pycitems[0]])) 218s for j in __loop_range2: 218s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 218s continue 218s 218s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 218s 218s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 218s continue 218s 218s 218s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 218s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 218s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 218s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 218s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 218s 218s 218s 218s 218s 218s 218s Target id: _cell.reciprocal_angle_gamma 218s Found explicit loop category alias: c for cell 218s Target id: _cell.reciprocal_orthogonal_matrix 218s Target id: _atom_sites_cartn_transform.mat_31 218s Target id: _atom_site.fract_xyz 218s Found explicit loop category alias: a for atom_site 218s Target id: _atom_sites_cartn_transform.matrix 218s Target id: _refln.b_calc 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 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 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 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 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 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 'AtomType' (this is OK for category methods) 218s def AtomType (s,ciffile): 218s m = len( s) 218s n = 1 218s 218s if m>1 and s[1] not in '0123456789': 218s n = 2 218s 218s 218s if m>2 and s[2] in '+-': 218s n = 3 218s 218s 218s if m>3 and s[3] in '+-': 218s n = 4 218s 218s 218s AtomType = s[0:n] 218s 218s 218s return AtomType 218s 218s WARNING: no assignment to __dreltarget in '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 219s 219s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 219s def Symop (n,t,ciffile): 219s d = drel_runtime.drel_add(t,5) 219s 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])) 219s 219s 219s return Symop 219s 219s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 219s def Closest (v,w,ciffile): 219s d = numpy.subtract(v,w) 219s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 219s 219s Closest = list( [drel_runtime.drel_add(v,t),t]) 219s 219s 219s return Closest 219s 219s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 219s def SymKey (s,ciffile): 219s if s=='.': 219s n = 1 219s 219s else: 219s n = int( s[0]) 219s 219s SymKey = n 219s 219s 219s return SymKey 219s 219s demo_dic0.1.1 is a DDLm dictionary 219s Import mode All applied to following frames 219s [] 219s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 219s Expansion list:{} 219s Expansion cat/obj values: {} 219s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 219s Doing full dictionary initialisation 219s Target id: _full_frame.id 219s Target id: _full_frame.frame_id 219s Target id: _simple_array_axis.vector_convention2 219s Found explicit loop category alias: saa for simple_array_axis 219s Target id: _diffrn_scan.frame_id_start 219s Found explicit loop category alias: ds for diffrn_scan 219s Target id: _array_structure_list.id 219s Target id: diffrn_scan_simple_frames 219s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 219s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_scan_array_data.scan_id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for __pi1 in __loop_range1: 219s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 219s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 219s __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)]]}) 219s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 219s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 219s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 219s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 219s __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))])]}) 219s 219s 219s 219s 219s Target id: _diffrn_data_frame.detector_element_key 219s Target id: _diffrn_scan_simple.axis_id 219s Found explicit loop category alias: dss for diffrn_scan_simple 219s Target id: _diffrn_data_frame.key 219s Found explicit loop category alias: ddf for diffrn_data_frame 219s Target id: _scan_array_data.array_data 219s Found explicit loop category alias: sad for scan_array_data 219s Set sub_subject to diffrn_scan 219s Set sub_subject to diffrn_scan_frame 219s Set sub_subject to full_frame 219s Set sub_subject to array_data 219s Target id: diffrn_scan_frame 219s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 219s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 219s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 219s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 219s 219s 219s 219s Target id: _axis.key 219s Target id: _full_frame.scan_id 219s Target id: _simple_array_axis.offset_convention2 219s Found explicit loop category alias: saa for simple_array_axis 219s Target id: simple_array_axis 219s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 219s seen_sets = list() 219s seen_axes = list() 219s coupled_sets = list() 219s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for __pi1 in __loop_range1: 219s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 219s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 219s 219s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 219s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 219s 219s else: 219s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 219s 219s 219s 219s coupled_axes = list() 219s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range2 = range(len(ciffile[__pycitems[0]])) 219s for __pi2 in __loop_range2: 219s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 219s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 219s 219s 219s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_axis.id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range2 = range(len(ciffile[__pycitems[0]])) 219s for __pi2 in __loop_range2: 219s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 219s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 219s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 219s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 219s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 219s 219s 219s 219s 219s Target id: _axis.vector[1] 219s Target id: _diffrn_scan_axis.key 219s Target id: _diffrn_scan_frame.key 219s Target id: _diffrn_scan.number_of_detectors 219s Target id: _diffrn_detector_monolithic_element.key 219s Target id: _axis.vector[3] 219s Target id: _axis.offset_convention2 219s Target id: _diffrn_scan.number_of_scanned_axes 219s Found explicit loop category alias: ds for diffrn_scan 219s Target id: _diffrn_scan_simple_frames.id 219s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 219s Target id: array_data 219s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 219s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range2 = range(len(ciffile[__pycitems[0]])) 219s for __pi2 in __loop_range2: 219s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 219s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 219s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 219s 219s 219s 219s 219s Target id: _diffrn_detector.number_of_elements 219s Found explicit loop category alias: dd for diffrn_detector 219s Target id: _axis.vector 219s Target id: _axis.vector_convention2 219s Target id: _axis.offset 219s Target id: _axis.vector[2] 219s Target id: _array_structure_list_axis.id 219s Target id: scan_array_data 219s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 219s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for __pi1 in __loop_range1: 219s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 219s 219s 219s 219s Target id: _diffrn_detector_element.key 219s Target id: simple_data_axis 219s Set sub_subject to diffrn_scan 219s Set sub_subject to full_frame 219s Set sub_subject to diffrn_scan_simple 219s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 219s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_scan_array_data.scan_id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for __pi1 in __loop_range1: 219s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 219s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 219s 219s frame_key = StarList([scan_id,one_frame_id]) 219s 219s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 219s 219s maxprec = 0 219s 219s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_array_structure_list.array_id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range2 = range(len(ciffile[__pycitems[0]])) 219s for __pi2 in __loop_range2: 219s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 219s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 219s precedence = ciffile["_array_structure_list.precedence"][__pi2] 219s 219s maxprec = max( StarList([maxprec,precedence])) 219s 219s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range3 = range(len(ciffile[__pycitems[0]])) 219s for __pi3 in __loop_range3: 219s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 219s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 219s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 219s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 219s 219s 219s 219s 219s 219s 219s 219s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 219s __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')]}) 219s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 219s 219s 219s 219s 219s All recursive calls will set allow_defaults to False 219s Recursion watch: call stack: ['_axis.key'] 219s Aliases for _axis.key: [] 219s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 219s Source dataname set: {'offset', 'vector', 'id', 'type'} 219s Target dataname set: {'type', 'offset_1', 'vector', 'rotation_axis', 'offset_2', 'depends_on', 'vector_1', 'offset', 'equipment', 'vector_convention2', 'equipment_component', 'rotation', 'system', 'vector_2', 'offset_3', 'offset_convention2', 'id', 'vector_3', 'key'} 219s Projecting through following datanames from goniometer_axis to axis{'offset', 'vector', 'type'} 219s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 219s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 219s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 219s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 219s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 219s Source dataname set: {'vector_convention2', 'type', 'vector', 'id', 'offset'} 219s Target dataname set: {'type', 'offset_1', 'vector', 'rotation_axis', 'offset_2', 'depends_on', 'vector_1', 'offset', 'equipment', 'vector_convention2', 'equipment_component', 'rotation', 'system', 'vector_2', 'offset_3', 'offset_convention2', 'id', 'vector_3', 'key'} 219s Projecting through following datanames from detector_axis to axis{'vector_convention2', 'type', 'vector', 'offset'} 219s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 219s Aliases for _detector_axis.vector_convention2: [] 219s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 219s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 219s _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']] 219s _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']] 219s _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']] 219s Reverse filter: Updating _axis.type: was ['rotation'] 219s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 219s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 219s _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']] 219s 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.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.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 219s Adding _axis.key, found pre-existing names: [] 219s _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']] 219s _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']] 219s _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']] 219s 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']} 219s Adding _axis.offset, found pre-existing names: ['_axis.key'] 219s _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']] 219s _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']] 219s 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.offset']}. 219s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.offset'] 219s _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']] 219s _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']] 219s 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.offset', '_axis.vector']} 219s Adding _axis.type, found pre-existing names: ['_axis.key', '_axis.vector', '_axis.offset'] 219s _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']] 219s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 219s 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.offset', '_axis.vector', '_axis.type']} 219s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.type', '_axis.vector', '_axis.offset'] 219s _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']] 219s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 221s 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.offset', '_axis.vector', '_axis.type', '_axis.equipment']} 221s Fixing item order for ['_axis.key'] 221s **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.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.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 221s 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']] 221s 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']] 221s CIF_CORE3.0.06 is a DDLm dictionary 221s Import mode All applied to following frames 221s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 221s COM_VAL1.4.05 is a DDLm dictionary 221s Import mode All applied to following frames 221s [] 221s Loopable cats:[] 221s Expansion list:{} 221s Expansion cat/obj values: {} 221s Keys for categories{} 221s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 221s TEMPL_ATTR1.4.08 is a DDLm dictionary 221s Import mode All applied to following frames 221s [] 221s Loopable cats:[] 221s Expansion list:{} 221s Expansion cat/obj values: {} 221s Keys for categories{} 222s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 222s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 222s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 222s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 222s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 222s Doing full dictionary initialisation 222s Target id: _refln.f_squared_calc 222s Target id: _space_group.crystal_system 222s Target id: geom_angle 222s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 222s dmin = ciffile['_geom.bond_distance_min'] 222s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for i in __loop_range1: 222s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 222s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for j in __loop_range2: 222s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 222s continue 222s 222s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 222s 222s d1 = numpy.linalg.norm( v1) 222s 222s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 222s continue 222s 222s 222s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 222s 222s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range3 = range(len(ciffile[__pycitems[0]])) 222s __loop_range3 = [a for a in __loop_range3 if a > j] 222s for k in __loop_range3: 222s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 222s continue 222s 222s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 222s 222s d2 = numpy.linalg.norm( v2) 222s 222s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 222s continue 222s 222s 222s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 222s 222s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 222s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 222s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 222s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 222s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 222s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 222s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 222s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 222s 222s 222s 222s 222s 222s 222s 222s 222s Target id: _model_site.radius_contact 222s Found explicit loop category alias: m for model_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s Target id: _cell.convert_uiso_to_uij 222s Found explicit loop category alias: c for cell 222s Target id: _atom_sites_cartn_transform.mat_33 222s Target id: _display_colour.rgb 222s Found explicit loop category alias: c for display_colour 222s Target id: _cell.vector_c 222s Target id: _cell.atomic_mass 222s Target id: _refln.form_factor_table 222s Found explicit loop category alias: r for refln 222s Target id: _cell.reciprocal_metric_tensor 222s Found explicit loop category alias: c for cell 222s Target id: _cell.vector_b 222s Target id: _atom_sites_fract_transform.matrix 222s Found explicit loop category alias: a for atom_sites_fract_transform 222s Target id: _refln.d_spacing 222s Target id: _model_site.radius_bond 222s Found explicit loop category alias: m for model_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s Target id: _space_group_symop.seitz_matrix 222s Target id: _atom_type_scat.cromer_mann_coeffs 222s Found explicit loop category alias: t for atom_type_scat 222s Target id: _cell.reciprocal_angle_beta 222s Found explicit loop category alias: c for cell 222s Target id: _geom_hbond.angle_dha 222s Found explicit loop category alias: a for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _space_group.multiplicity 222s Target id: _atom_type_scat.hi_ang_fox_coeffs 222s Found explicit loop category alias: t for atom_type_scat 222s Target id: atom_type 222s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 222s typelist = list() 222s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_atom_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for __pi1 in __loop_range1: 222s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 222s if type not in typelist: 222s typelist = drel_runtime.aug_append(typelist,type) 222s 222s 222s 222s for type in copy(typelist): 222s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 222s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 222s 222s 222s 222s Target id: _refln.f_meas_su 222s Target id: _exptl_crystal.f_000 222s Target id: _cell.reciprocal_length_c 222s Target id: _cell.reciprocal_length_a 222s Target id: _atom_site.tensor_beta 222s Found explicit loop category alias: a for atom_site 222s Target id: _atom_sites_cartn_transform.mat_11 222s Target id: _atom_sites_cartn_transform.mat_22 222s Target id: _refln.phase_calc 222s Target id: _refine_ls.r_factor_all 222s Target id: _atom_site_aniso.type_symbol 222s Target id: _geom_hbond.distance_dh 222s Found explicit loop category alias: g for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _atom_type_scat.dispersion 222s Found explicit loop category alias: s for atom_type_scat 222s Target id: _space_group_symop.rt 222s Target id: _exptl_crystal.density_diffrn 222s Target id: _geom_angle.value 222s Found explicit loop category alias: a for geom_angle 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _cell.reciprocal_vector_a 222s Found explicit loop category alias: c for cell 222s Target id: _atom_sites_cartn_transform.mat_23 222s Target id: _cell_measurement_refln.hkl 222s Found explicit loop category alias: c for cell_measurement_refln 222s Target id: _cell.vector_a 222s Target id: _refln.sin_theta_over_lambda 222s Found explicit loop category alias: r for refln 222s Target id: _refln.f_meas 222s Target id: _atom_site.site_symmetry_multiplicity 222s Found explicit loop category alias: a for atom_site 222s Target id: _cell.reciprocal_vector_c 222s Found explicit loop category alias: c for cell 222s Target id: geom_torsion 222s Syntax error at position 1410, line 138460 token =, value = 222s Surrounding text: .atom_site_label_1 = m1.label 222s .atom_site_label_2 *= m2.label 222s .atom_site_label_3 = m3.label 222s 222s Syntax error in method for geom_torsion; leaving as is 222s ("", 'SyntaxError()') 222s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 222s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 222s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 222s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 222s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 222s tok = call_errorfunc(self.errorfunc, errtoken, self) 222s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 222s r = errorfunc(token) 222s ^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 222s raise SyntaxError 222s None 222s Target id: _cell.orthogonal_matrix 222s Found explicit loop category alias: c for cell 222s Target id: _geom_hbond.distance_ha 222s Found explicit loop category alias: g for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _refln.a_meas 222s Target id: _atom_site_aniso.matrix_u 222s Found explicit loop category alias: a for atom_site_aniso 222s Target id: _refine_diff.density_min 222s Target id: _geom_bond.distance 222s Found explicit loop category alias: b for geom_bond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _cell.metric_tensor 222s Found explicit loop category alias: c for cell 222s Target id: _geom_contact.distance 222s Found explicit loop category alias: c for geom_contact 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: model_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 222s atomlist = list() 222s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_atom_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for __pi1 in __loop_range1: 222s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 222s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 222s 222s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 222s 222s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 222s 222s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 222s 222s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 222s 222s 222s molelist = list() 222s dmin = ciffile['_geom.bond_distance_min'] 222s m = 0 222s n = 0 222s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 222s if m1!=0: 222s continue 222s 222s m = drel_runtime.aug_add(m,1) 222s 222s n = drel_runtime.aug_add(n,1) 222s 222s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 222s 222s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 222s 222s while True: 222s connect = "no" 222s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 222s if m2!=m: 222s continue 222s 222s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 222s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 222s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_space_group_symop.id'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for ns in __loop_range2: 222s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 222s bxyz,tran = Closest( axyz,a2,ciffile) 222s 222s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 222s 222s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 222s 222s if d>dmin and d %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for __pi1 in __loop_range1: 222s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 222s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 222s 222s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for __pi2 in __loop_range2: 222s if ciffile["_model_site.symop"][__pi2]!='1_555': 222s continue 222s 222s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 222s 222s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 222s 222s label = ciffile["_model_site.label"][__pi2] 222s 222s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_space_group_symop.id'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range3 = range(len(ciffile[__pycitems[0]])) 222s for ns in __loop_range3: 222s 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]) 222s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 222s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 222s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 222s tran = list( StarList([i,j,k])) 222s bxyz = drel_runtime.drel_add(axyz,tran) 222s 222s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 222s 222s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 222s 222s if dradc: 222s continue 222s 222s 222s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 222s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 222s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 222s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 222s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s Target id: _reflns.limit_max 222s Found explicit loop category alias: t for reflns 222s Target id: _diffrn_orient_matrix.ubij 222s Found explicit loop category alias: o for diffrn_orient_matrix 222s Target id: _atom_type_scat.dispersion_imag 222s Found explicit loop category alias: q for atom_type_scat 222s Target id: _cell.volume 222s Found explicit loop category alias: c for cell 222s Target id: _diffrn_reflns.limit_min 222s Found explicit loop category alias: t for diffrn_reflns 222s Target id: _atom_sites_cartn_transform.mat_12 222s Target id: _space_group_symop.id 222s Target id: _atom_sites_cartn_transform.vector 222s Target id: _exptl_crystal.colour 222s Target id: _refln.intensity_calc 222s Target id: _cell.reciprocal_vector_b 222s Found explicit loop category alias: c for cell 222s Target id: _space_group_symop.r 222s Target id: _geom_hbond.distance_da 222s Found explicit loop category alias: g for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _refln.f_calc 222s Target id: geom_bond 222s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 222s dmin = ciffile['_geom.bond_distance_min'] 222s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for i in __loop_range1: 222s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 222s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for j in __loop_range2: 222s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 222s continue 222s 222s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 222s 222s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 222s continue 222s 222s 222s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 222s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 222s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 222s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 222s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 222s 222s 222s 222s 222s 223s 223s Target id: _cell.reciprocal_angle_gamma 223s Found explicit loop category alias: c for cell 223s Target id: _cell.reciprocal_orthogonal_matrix 223s Target id: _atom_sites_cartn_transform.mat_31 223s Target id: _atom_site.fract_xyz 223s Found explicit loop category alias: a for atom_site 223s Target id: _atom_sites_cartn_transform.matrix 223s Target id: _refln.b_calc 223s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 223s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 223s Keyed packet: ['Evaluation', "\n Function 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 }"] 223s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 223s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 223s 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 }'] 223s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 223s Set sub_subject to space_group_symop 223s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 223s def SymEquiv (c,x,ciffile): 223s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 223s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 223s 223s 223s return SymEquiv 223s 223s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 223s def SymLat (s,ciffile): 223s if s[0]==' ': 223s v = StarList([5,5,5]) 223s 223s else: 223s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 223s 223s SymLat = numpy.subtract(v,5) 223s 223s 223s return SymLat 223s 223s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 223s def AtomType (s,ciffile): 223s m = len( s) 223s n = 1 223s 223s if m>1 and s[1] not in '0123456789': 223s n = 2 223s 223s 223s if m>2 and s[2] in '+-': 223s n = 3 223s 223s 223s if m>3 and s[3] in '+-': 223s n = 4 223s 223s 223s AtomType = s[0:n] 223s 223s 223s return AtomType 223s 223s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 223s def SeitzFromJones (j,ciffile): 223s joneschrs = "123456xyz/,+- " 223s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 223s 223s axis = 0 223s 223s sign = 1 223s 223s inum = 0 223s 223s for i in range(0,numpy.subtract(len( j),1)+1,1): 223s c = j[i] 223s if c not in joneschrs: 223s print( 'illegal char in symmetry xyz') 223s 223s 223s if c==' ': 223s continue 223s 223s 223s if c==',': 223s axis = drel_runtime.aug_add(axis,1) 223s inum = 0 223s 223s sign = 1 223s 223s 223s elif c=='+': 223s sign = drel_runtime.drel_dot(+1,1) 223s 223s elif c=='-': 223s sign = drel_runtime.drel_dot(-1,1) 223s 223s elif c=='x': 223s s[axis,0] = sign 223s 223s elif c=='y': 223s s[axis,1] = sign 223s 223s elif c=='z': 223s s[axis,2] = sign 223s 223s else: 223s if inum==0: 223s m = int( c) 223s 223s if inum==1 and c!='/': 223s print( 'illegal num in symmetry xyz') 223s 223s 223s if inum==2: 223s n = int( c) 223s if n==5: 223s print( 'illegal translation in symmetry xyz') 223s 223s 223s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 223s 223s sign = 1 223s 223s 223s 223s inum = drel_runtime.aug_add(inum,1) 223s 223s 223s 223s 223s 223s SeitzFromJones = s 223s 223s 223s return SeitzFromJones 223s 223s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 223s def Symop (n,t,ciffile): 223s d = drel_runtime.drel_add(t,5) 223s 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])) 223s 223s 223s return Symop 223s 223s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 223s def Closest (v,w,ciffile): 223s d = numpy.subtract(v,w) 223s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 223s 223s Closest = list( [drel_runtime.drel_add(v,t),t]) 223s 223s 223s return Closest 223s 223s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 223s def SymKey (s,ciffile): 223s if s=='.': 223s n = 1 223s 223s else: 223s n = int( s[0]) 223s 223s SymKey = n 223s 223s 223s return SymKey 223s 223s demo_dic0.1.1 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 223s Doing full dictionary initialisation 223s Target id: _full_frame.id 223s Target id: _full_frame.frame_id 223s Target id: _simple_array_axis.vector_convention2 223s Found explicit loop category alias: saa for simple_array_axis 223s Target id: _diffrn_scan.frame_id_start 223s Found explicit loop category alias: ds for diffrn_scan 223s Target id: _array_structure_list.id 223s Target id: diffrn_scan_simple_frames 223s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 223s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_scan_array_data.scan_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 223s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 223s __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)]]}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 223s __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))])]}) 223s 223s 223s 223s 223s Target id: _diffrn_data_frame.detector_element_key 223s Target id: _diffrn_scan_simple.axis_id 223s Found explicit loop category alias: dss for diffrn_scan_simple 223s Target id: _diffrn_data_frame.key 223s Found explicit loop category alias: ddf for diffrn_data_frame 223s Target id: _scan_array_data.array_data 223s Found explicit loop category alias: sad for scan_array_data 223s Set sub_subject to diffrn_scan 223s Set sub_subject to diffrn_scan_frame 223s Set sub_subject to full_frame 223s Set sub_subject to array_data 223s Target id: diffrn_scan_frame 223s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 223s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 223s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 223s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 223s 223s 223s 223s Target id: _axis.key 223s Target id: _full_frame.scan_id 223s Target id: _simple_array_axis.offset_convention2 223s Found explicit loop category alias: saa for simple_array_axis 223s Target id: simple_array_axis 223s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 223s seen_sets = list() 223s seen_axes = list() 223s coupled_sets = list() 223s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 223s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 223s 223s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 223s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 223s 223s else: 223s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 223s 223s 223s 223s coupled_axes = list() 223s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 223s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 223s 223s 223s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_axis.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 223s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 223s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 223s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 223s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 223s 223s 223s 223s 223s Target id: _axis.vector[1] 223s Target id: _diffrn_scan_axis.key 223s Target id: _diffrn_scan_frame.key 223s Target id: _diffrn_scan.number_of_detectors 223s Target id: _diffrn_detector_monolithic_element.key 223s Target id: _axis.vector[3] 223s Target id: _axis.offset_convention2 223s Target id: _diffrn_scan.number_of_scanned_axes 223s Found explicit loop category alias: ds for diffrn_scan 223s Target id: _diffrn_scan_simple_frames.id 223s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 223s Target id: array_data 223s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 223s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 223s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 223s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 223s 223s 223s 223s 223s Target id: _diffrn_detector.number_of_elements 223s Found explicit loop category alias: dd for diffrn_detector 223s Target id: _axis.vector 223s Target id: _axis.vector_convention2 223s Target id: _axis.offset 223s Target id: _axis.vector[2] 223s Target id: _array_structure_list_axis.id 223s Target id: scan_array_data 223s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 223s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 223s 223s 223s 223s Target id: _diffrn_detector_element.key 223s Target id: simple_data_axis 223s Set sub_subject to diffrn_scan 223s Set sub_subject to full_frame 223s Set sub_subject to diffrn_scan_simple 223s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 223s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_scan_array_data.scan_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 223s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 223s 223s frame_key = StarList([scan_id,one_frame_id]) 223s 223s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 223s 223s maxprec = 0 223s 223s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list.array_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 223s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 223s precedence = ciffile["_array_structure_list.precedence"][__pi2] 223s 223s maxprec = max( StarList([maxprec,precedence])) 223s 223s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range3 = range(len(ciffile[__pycitems[0]])) 223s for __pi3 in __loop_range3: 223s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 223s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 223s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 223s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 223s 223s 223s 223s 223s 223s 223s 223s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 223s __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')]}) 223s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 223s 223s 223s 223s 223s All recursive calls will set allow_defaults to False 223s Recursion watch: call stack: ['_diffrn_data_frame.key'] 223s Aliases for _diffrn_data_frame.key: [] 223s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 223s Using _full_frame.id to populate _diffrn_data_frame.key 223s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 223s Source dataname set: {'frame_id', 'id', 'detector_element_key', 'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 223s Target dataname set: {'details', 'id', 'detector_element_key', 'binary_id', 'array_id', 'detector_element_id', 'array_section_id', 'detector_id', 'scan_id', 'key', 'center_slow', 'center_units', 'center_fast'} 223s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 223s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 223s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 223s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 223s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 223s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 223s Adding _diffrn_data_frame.key, found pre-existing names: [] 223s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 223s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 223s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 223s 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']} 223s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 223s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 223s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 223s 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.array_id']} 223s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 223s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 223s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 225s 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.array_id', '_diffrn_data_frame.binary_id']}. 225s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 225s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 225s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 225s 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.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id']} 225s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id'] 225s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 225s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 225s 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.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']} 225s Fixing item order for ['_diffrn_data_frame.key'] 225s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 225s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 225s CIF_CORE3.0.06 is a DDLm dictionary 225s Import mode All applied to following frames 226s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 226s COM_VAL1.4.05 is a DDLm dictionary 226s Import mode All applied to following frames 226s [] 226s Loopable cats:[] 226s Expansion list:{} 226s Expansion cat/obj values: {} 226s Keys for categories{} 226s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 226s TEMPL_ATTR1.4.08 is a DDLm dictionary 226s Import mode All applied to following frames 226s [] 226s Loopable cats:[] 226s Expansion list:{} 226s Expansion cat/obj values: {} 226s Keys for categories{} 226s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 226s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 226s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 226s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 226s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 226s Doing full dictionary initialisation 226s Target id: _refln.f_squared_calc 226s Target id: _space_group.crystal_system 226s Target id: geom_angle 226s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 226s dmin = ciffile['_geom.bond_distance_min'] 226s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for i in __loop_range1: 226s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for j in __loop_range2: 226s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 226s continue 226s 226s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 226s 226s d1 = numpy.linalg.norm( v1) 226s 226s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 226s continue 226s 226s 226s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 226s 226s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range3 = range(len(ciffile[__pycitems[0]])) 226s __loop_range3 = [a for a in __loop_range3 if a > j] 226s for k in __loop_range3: 226s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 226s continue 226s 226s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 226s 226s d2 = numpy.linalg.norm( v2) 226s 226s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 226s continue 226s 226s 226s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 226s 226s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 226s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 226s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 226s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 226s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 226s 226s 226s 226s 226s 226s 226s 226s 226s Target id: _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: _cell.convert_uiso_to_uij 226s Found explicit loop category alias: c for cell 226s Target id: _atom_sites_cartn_transform.mat_33 226s Target id: _display_colour.rgb 226s Found explicit loop category alias: c for display_colour 226s Target id: _cell.vector_c 226s Target id: _cell.atomic_mass 226s Target id: _refln.form_factor_table 226s Found explicit loop category alias: r for refln 226s Target id: _cell.reciprocal_metric_tensor 226s Found explicit loop category alias: c for cell 226s Target id: _cell.vector_b 226s Target id: _atom_sites_fract_transform.matrix 226s Found explicit loop category alias: a for atom_sites_fract_transform 226s Target id: _refln.d_spacing 226s Target id: _model_site.radius_bond 226s Found explicit loop category alias: m for model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Target id: _space_group_symop.seitz_matrix 226s Target id: _atom_type_scat.cromer_mann_coeffs 226s Found explicit loop category alias: t for atom_type_scat 226s Target id: _cell.reciprocal_angle_beta 226s Found explicit loop category alias: c for cell 226s Target id: _geom_hbond.angle_dha 226s Found explicit loop category alias: a for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _space_group.multiplicity 226s Target id: _atom_type_scat.hi_ang_fox_coeffs 226s Found explicit loop category alias: t for atom_type_scat 226s Target id: atom_type 226s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 226s typelist = list() 226s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_atom_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 226s if type not in typelist: 226s typelist = drel_runtime.aug_append(typelist,type) 226s 226s 226s 226s for type in copy(typelist): 226s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 226s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 226s 226s 226s 226s Target id: _refln.f_meas_su 226s Target id: _exptl_crystal.f_000 226s Target id: _cell.reciprocal_length_c 226s Target id: _cell.reciprocal_length_a 226s Target id: _atom_site.tensor_beta 226s Found explicit loop category alias: a for atom_site 226s Target id: _atom_sites_cartn_transform.mat_11 226s Target id: _atom_sites_cartn_transform.mat_22 226s Target id: _refln.phase_calc 226s Target id: _refine_ls.r_factor_all 226s Target id: _atom_site_aniso.type_symbol 226s Target id: _geom_hbond.distance_dh 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _atom_type_scat.dispersion 226s Found explicit loop category alias: s for atom_type_scat 226s Target id: _space_group_symop.rt 226s Target id: _exptl_crystal.density_diffrn 226s Target id: _geom_angle.value 226s Found explicit loop category alias: a for geom_angle 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _cell.reciprocal_vector_a 226s Found explicit loop category alias: c for cell 226s Target id: _atom_sites_cartn_transform.mat_23 226s Target id: _cell_measurement_refln.hkl 226s Found explicit loop category alias: c for cell_measurement_refln 226s Target id: _cell.vector_a 226s Target id: _refln.sin_theta_over_lambda 226s Found explicit loop category alias: r for refln 226s Target id: _refln.f_meas 226s Target id: _atom_site.site_symmetry_multiplicity 226s Found explicit loop category alias: a for atom_site 226s Target id: _cell.reciprocal_vector_c 226s Found explicit loop category alias: c for cell 226s Target id: geom_torsion 226s Syntax error at position 1410, line 145181 token =, value = 226s Surrounding text: .atom_site_label_1 = m1.label 226s .atom_site_label_2 *= m2.label 226s .atom_site_label_3 = m3.label 226s 226s Syntax error in method for geom_torsion; leaving as is 226s ("", 'SyntaxError()') 226s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 226s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 226s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 226s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 226s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 226s tok = call_errorfunc(self.errorfunc, errtoken, self) 226s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 226s r = errorfunc(token) 226s ^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 226s raise SyntaxError 226s None 226s Target id: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 226s Target id: _atom_site_aniso.matrix_u 226s Found explicit loop category alias: a for atom_site_aniso 226s Target id: _refine_diff.density_min 226s Target id: _geom_bond.distance 226s Found explicit loop category alias: b for geom_bond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _cell.metric_tensor 226s Found explicit loop category alias: c for cell 226s Target id: _geom_contact.distance 226s Found explicit loop category alias: c for geom_contact 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 226s atomlist = list() 226s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_atom_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 226s 226s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 226s 226s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 226s 226s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 226s 226s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 226s 226s 226s molelist = list() 226s dmin = ciffile['_geom.bond_distance_min'] 226s m = 0 226s n = 0 226s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 226s if m1!=0: 226s continue 226s 226s m = drel_runtime.aug_add(m,1) 226s 226s n = drel_runtime.aug_add(n,1) 226s 226s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 226s 226s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 226s 226s while True: 226s connect = "no" 226s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 226s if m2!=m: 226s continue 226s 226s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 226s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_space_group_symop.id'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for ns in __loop_range2: 226s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 226s bxyz,tran = Closest( axyz,a2,ciffile) 226s 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 226s 226s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 226s 226s if d>dmin and d %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 226s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 226s 226s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for __pi2 in __loop_range2: 226s if ciffile["_model_site.symop"][__pi2]!='1_555': 226s continue 226s 226s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 226s 226s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 226s 226s label = ciffile["_model_site.label"][__pi2] 226s 226s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_space_group_symop.id'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range3 = range(len(ciffile[__pycitems[0]])) 226s for ns in __loop_range3: 226s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 226s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s tran = list( StarList([i,j,k])) 226s bxyz = drel_runtime.drel_add(axyz,tran) 226s 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 226s 226s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 226s 226s if dradc: 226s continue 226s 226s 226s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 226s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 226s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 226s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 226s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s Target id: _reflns.limit_max 226s Found explicit loop category alias: t for reflns 226s Target id: _diffrn_orient_matrix.ubij 226s Found explicit loop category alias: o for diffrn_orient_matrix 226s Target id: _atom_type_scat.dispersion_imag 226s Found explicit loop category alias: q for atom_type_scat 226s Target id: _cell.volume 226s Found explicit loop category alias: c for cell 226s Target id: _diffrn_reflns.limit_min 226s Found explicit loop category alias: t for diffrn_reflns 226s Target id: _atom_sites_cartn_transform.mat_12 226s Target id: _space_group_symop.id 226s Target id: _atom_sites_cartn_transform.vector 226s Target id: _exptl_crystal.colour 226s Target id: _refln.intensity_calc 226s Target id: _cell.reciprocal_vector_b 226s Found explicit loop category alias: c for cell 226s Target id: _space_group_symop.r 226s Target id: _geom_hbond.distance_da 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _refln.f_calc 226s Target id: geom_bond 226s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 226s dmin = ciffile['_geom.bond_distance_min'] 226s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for i in __loop_range1: 226s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for j in __loop_range2: 226s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 226s continue 226s 226s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 226s 226s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 226s continue 226s 226s 226s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 226s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 226s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 226s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 226s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 226s 226s 226s 226s 226s 226s 226s Target id: _cell.reciprocal_angle_gamma 226s Found explicit loop category alias: c for cell 226s Target id: _cell.reciprocal_orthogonal_matrix 226s Target id: _atom_sites_cartn_transform.mat_31 226s Target id: _atom_site.fract_xyz 226s Found explicit loop category alias: a for atom_site 226s Target id: _atom_sites_cartn_transform.matrix 226s Target id: _refln.b_calc 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 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 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 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 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 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 'AtomType' (this is OK for category methods) 226s def AtomType (s,ciffile): 226s m = len( s) 226s n = 1 226s 226s if m>1 and s[1] not in '0123456789': 226s n = 2 226s 226s 226s if m>2 and s[2] in '+-': 226s n = 3 226s 226s 226s if m>3 and s[3] in '+-': 226s n = 4 226s 226s 226s AtomType = s[0:n] 226s 226s 226s return AtomType 226s 226s WARNING: no assignment to __dreltarget in '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 227s 227s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 227s def Symop (n,t,ciffile): 227s d = drel_runtime.drel_add(t,5) 227s 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])) 227s 227s 227s return Symop 227s 227s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 227s def Closest (v,w,ciffile): 227s d = numpy.subtract(v,w) 227s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 227s 227s Closest = list( [drel_runtime.drel_add(v,t),t]) 227s 227s 227s return Closest 227s 227s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 227s def SymKey (s,ciffile): 227s if s=='.': 227s n = 1 227s 227s else: 227s n = int( s[0]) 227s 227s SymKey = n 227s 227s 227s return SymKey 227s 227s demo_dic0.1.1 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 227s Doing full dictionary initialisation 227s Target id: _full_frame.id 227s Target id: _full_frame.frame_id 227s Target id: _simple_array_axis.vector_convention2 227s Found explicit loop category alias: saa for simple_array_axis 227s Target id: _diffrn_scan.frame_id_start 227s Found explicit loop category alias: ds for diffrn_scan 227s Target id: _array_structure_list.id 227s Target id: diffrn_scan_simple_frames 227s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 227s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 227s for __pi1 in __loop_range1: 227s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 227s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 227s __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)]]}) 227s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 227s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 227s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 227s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 227s __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))])]}) 227s 227s 227s 227s 227s Target id: _diffrn_data_frame.detector_element_key 227s Target id: _diffrn_scan_simple.axis_id 227s Found explicit loop category alias: dss for diffrn_scan_simple 227s Target id: _diffrn_data_frame.key 227s Found explicit loop category alias: ddf for diffrn_data_frame 227s Target id: _scan_array_data.array_data 227s Found explicit loop category alias: sad for scan_array_data 227s Set sub_subject to diffrn_scan 227s Set sub_subject to diffrn_scan_frame 227s Set sub_subject to full_frame 227s Set sub_subject to array_data 227s Target id: diffrn_scan_frame 227s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 227s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 227s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 227s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 227s 227s 227s 227s Target id: _axis.key 227s Target id: _full_frame.scan_id 227s Target id: _simple_array_axis.offset_convention2 227s Found explicit loop category alias: saa for simple_array_axis 227s Target id: simple_array_axis 227s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 227s seen_sets = list() 227s seen_axes = list() 227s coupled_sets = list() 227s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 227s for __pi1 in __loop_range1: 227s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 227s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 227s 227s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 227s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 227s 227s else: 227s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 227s 227s 227s 227s coupled_axes = list() 227s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 227s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 227s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 227s 227s 227s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 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['_axis.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 __pi2 in __loop_range2: 227s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 227s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 227s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 227s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 227s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 227s 227s 227s 227s 227s Target id: _axis.vector[1] 227s Target id: _diffrn_scan_axis.key 227s Target id: _diffrn_scan_frame.key 227s Target id: _diffrn_scan.number_of_detectors 227s Target id: _diffrn_detector_monolithic_element.key 227s Target id: _axis.vector[3] 227s Target id: _axis.offset_convention2 227s Target id: _diffrn_scan.number_of_scanned_axes 227s Found explicit loop category alias: ds for diffrn_scan 227s Target id: _diffrn_scan_simple_frames.id 227s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 227s Target id: array_data 227s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 227s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 227s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 227s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 227s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 227s 227s 227s 227s 227s Target id: _diffrn_detector.number_of_elements 227s Found explicit loop category alias: dd for diffrn_detector 227s Target id: _axis.vector 227s Target id: _axis.vector_convention2 227s Target id: _axis.offset 227s Target id: _axis.vector[2] 227s Target id: _array_structure_list_axis.id 227s Target id: scan_array_data 227s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 227s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 227s 227s 227s 227s Target id: _diffrn_detector_element.key 227s Target id: simple_data_axis 227s Set sub_subject to diffrn_scan 227s Set sub_subject to full_frame 227s Set sub_subject to diffrn_scan_simple 227s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 227s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 227s for __pi1 in __loop_range1: 227s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 227s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 227s 227s frame_key = StarList([scan_id,one_frame_id]) 227s 227s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 227s 227s maxprec = 0 227s 227s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 227s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 227s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 227s precedence = ciffile["_array_structure_list.precedence"][__pi2] 227s 227s maxprec = max( StarList([maxprec,precedence])) 227s 227s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 227s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 227s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 227s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 227s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 227s 227s 227s 227s 227s 227s 227s 227s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 227s __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')]}) 227s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 227s 227s 227s 227s 227s All recursive calls will set allow_defaults to False 227s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 227s Aliases for _diffrn_data_frame.binary_id: [] 227s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 227s Using _full_frame.id to populate _diffrn_data_frame.key 227s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 227s Source dataname set: {'frame_id', 'id', 'detector_element_key', 'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 227s Target dataname set: {'details', 'id', 'detector_element_key', 'binary_id', 'array_id', 'detector_element_id', 'array_section_id', 'detector_id', 'scan_id', 'key', 'center_slow', 'center_units', 'center_fast'} 227s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'binary_id', 'detector_element_id', 'scan_id'} 227s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 227s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 227s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 227s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 227s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 227s Adding _diffrn_data_frame.key, found pre-existing names: [] 227s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 227s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 227s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 227s 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']} 227s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 227s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 227s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 227s 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.array_id']} 227s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 227s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 227s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 229s 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.array_id', '_diffrn_data_frame.binary_id']}. 229s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 229s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 229s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 229s 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.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id']} 229s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id'] 229s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 229s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 229s 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.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']} 229s Fixing item order for ['_diffrn_data_frame.key'] 229s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 229s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 229s CIF_CORE3.0.06 is a DDLm dictionary 229s Import mode All applied to following frames 230s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 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.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 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.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 230s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 230s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 230s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 230s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 230s Doing full dictionary initialisation 230s Target id: _refln.f_squared_calc 230s Target id: _space_group.crystal_system 230s Target id: geom_angle 230s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 230s dmin = ciffile['_geom.bond_distance_min'] 230s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for i in __loop_range1: 230s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 230s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for j in __loop_range2: 230s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 230s continue 230s 230s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 230s 230s d1 = numpy.linalg.norm( v1) 230s 230s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 230s continue 230s 230s 230s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 230s 230s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range3 = range(len(ciffile[__pycitems[0]])) 230s __loop_range3 = [a for a in __loop_range3 if a > j] 230s for k in __loop_range3: 230s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 230s continue 230s 230s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 230s 230s d2 = numpy.linalg.norm( v2) 230s 230s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 230s continue 230s 230s 230s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 230s 230s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 230s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 230s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 230s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 230s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 230s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 230s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 230s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 230s 230s 230s 230s 230s 230s 230s 230s 230s Target id: _model_site.radius_contact 230s Found explicit loop category alias: m for model_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s Target id: _cell.convert_uiso_to_uij 230s Found explicit loop category alias: c for cell 230s Target id: _atom_sites_cartn_transform.mat_33 230s Target id: _display_colour.rgb 230s Found explicit loop category alias: c for display_colour 230s Target id: _cell.vector_c 230s Target id: _cell.atomic_mass 230s Target id: _refln.form_factor_table 230s Found explicit loop category alias: r for refln 230s Target id: _cell.reciprocal_metric_tensor 230s Found explicit loop category alias: c for cell 230s Target id: _cell.vector_b 230s Target id: _atom_sites_fract_transform.matrix 230s Found explicit loop category alias: a for atom_sites_fract_transform 230s Target id: _refln.d_spacing 230s Target id: _model_site.radius_bond 230s Found explicit loop category alias: m for model_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s Target id: _space_group_symop.seitz_matrix 230s Target id: _atom_type_scat.cromer_mann_coeffs 230s Found explicit loop category alias: t for atom_type_scat 230s Target id: _cell.reciprocal_angle_beta 230s Found explicit loop category alias: c for cell 230s Target id: _geom_hbond.angle_dha 230s Found explicit loop category alias: a for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _space_group.multiplicity 230s Target id: _atom_type_scat.hi_ang_fox_coeffs 230s Found explicit loop category alias: t for atom_type_scat 230s Target id: atom_type 230s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 230s typelist = list() 230s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_atom_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for __pi1 in __loop_range1: 230s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 230s if type not in typelist: 230s typelist = drel_runtime.aug_append(typelist,type) 230s 230s 230s 230s for type in copy(typelist): 230s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 230s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 230s 230s 230s 230s Target id: _refln.f_meas_su 230s Target id: _exptl_crystal.f_000 230s Target id: _cell.reciprocal_length_c 230s Target id: _cell.reciprocal_length_a 230s Target id: _atom_site.tensor_beta 230s Found explicit loop category alias: a for atom_site 230s Target id: _atom_sites_cartn_transform.mat_11 230s Target id: _atom_sites_cartn_transform.mat_22 230s Target id: _refln.phase_calc 230s Target id: _refine_ls.r_factor_all 230s Target id: _atom_site_aniso.type_symbol 230s Target id: _geom_hbond.distance_dh 230s Found explicit loop category alias: g for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _atom_type_scat.dispersion 230s Found explicit loop category alias: s for atom_type_scat 230s Target id: _space_group_symop.rt 230s Target id: _exptl_crystal.density_diffrn 230s Target id: _geom_angle.value 230s Found explicit loop category alias: a for geom_angle 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _cell.reciprocal_vector_a 230s Found explicit loop category alias: c for cell 230s Target id: _atom_sites_cartn_transform.mat_23 230s Target id: _cell_measurement_refln.hkl 230s Found explicit loop category alias: c for cell_measurement_refln 230s Target id: _cell.vector_a 230s Target id: _refln.sin_theta_over_lambda 230s Found explicit loop category alias: r for refln 230s Target id: _refln.f_meas 230s Target id: _atom_site.site_symmetry_multiplicity 230s Found explicit loop category alias: a for atom_site 230s Target id: _cell.reciprocal_vector_c 230s Found explicit loop category alias: c for cell 230s Target id: geom_torsion 230s Syntax error at position 1410, line 151902 token =, value = 230s Surrounding text: .atom_site_label_1 = m1.label 230s .atom_site_label_2 *= m2.label 230s .atom_site_label_3 = m3.label 230s 230s Syntax error in method for geom_torsion; leaving as is 230s ("", 'SyntaxError()') 230s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 230s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 230s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 230s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 230s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 230s tok = call_errorfunc(self.errorfunc, errtoken, self) 230s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 230s r = errorfunc(token) 230s ^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 230s raise SyntaxError 230s None 230s Target id: _cell.orthogonal_matrix 230s Found explicit loop category alias: c for cell 230s Target id: _geom_hbond.distance_ha 230s Found explicit loop category alias: g for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _refln.a_meas 230s Target id: _atom_site_aniso.matrix_u 230s Found explicit loop category alias: a for atom_site_aniso 230s Target id: _refine_diff.density_min 230s Target id: _geom_bond.distance 230s Found explicit loop category alias: b for geom_bond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _cell.metric_tensor 230s Found explicit loop category alias: c for cell 230s Target id: _geom_contact.distance 230s Found explicit loop category alias: c for geom_contact 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: model_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 230s atomlist = list() 230s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_atom_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for __pi1 in __loop_range1: 230s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 230s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 230s 230s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 230s 230s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 230s 230s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 230s 230s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 230s 230s 230s molelist = list() 230s dmin = ciffile['_geom.bond_distance_min'] 230s m = 0 230s n = 0 230s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 230s if m1!=0: 230s continue 230s 230s m = drel_runtime.aug_add(m,1) 230s 230s n = drel_runtime.aug_add(n,1) 230s 230s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 230s 230s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 230s 230s while True: 230s connect = "no" 230s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 230s if m2!=m: 230s continue 230s 230s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 230s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 230s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_space_group_symop.id'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for ns in __loop_range2: 230s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 230s bxyz,tran = Closest( axyz,a2,ciffile) 230s 230s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 230s 230s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 230s 230s if d>dmin and d %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for __pi1 in __loop_range1: 230s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 230s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 230s 230s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for __pi2 in __loop_range2: 230s if ciffile["_model_site.symop"][__pi2]!='1_555': 230s continue 230s 230s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 230s 230s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 230s 230s label = ciffile["_model_site.label"][__pi2] 230s 230s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_space_group_symop.id'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range3 = range(len(ciffile[__pycitems[0]])) 230s for ns in __loop_range3: 230s 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]) 230s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 230s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 230s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 230s tran = list( StarList([i,j,k])) 230s bxyz = drel_runtime.drel_add(axyz,tran) 230s 230s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 230s 230s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 230s 230s if dradc: 230s continue 230s 230s 230s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 230s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 230s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 230s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 230s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s Target id: _reflns.limit_max 230s Found explicit loop category alias: t for reflns 230s Target id: _diffrn_orient_matrix.ubij 230s Found explicit loop category alias: o for diffrn_orient_matrix 230s Target id: _atom_type_scat.dispersion_imag 230s Found explicit loop category alias: q for atom_type_scat 230s Target id: _cell.volume 230s Found explicit loop category alias: c for cell 230s Target id: _diffrn_reflns.limit_min 230s Found explicit loop category alias: t for diffrn_reflns 230s Target id: _atom_sites_cartn_transform.mat_12 230s Target id: _space_group_symop.id 230s Target id: _atom_sites_cartn_transform.vector 230s Target id: _exptl_crystal.colour 230s Target id: _refln.intensity_calc 230s Target id: _cell.reciprocal_vector_b 230s Found explicit loop category alias: c for cell 230s Target id: _space_group_symop.r 230s Target id: _geom_hbond.distance_da 230s Found explicit loop category alias: g for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _refln.f_calc 230s Target id: geom_bond 230s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 230s dmin = ciffile['_geom.bond_distance_min'] 230s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for i in __loop_range1: 230s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 230s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for j in __loop_range2: 230s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 230s continue 230s 230s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 230s 230s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 230s continue 230s 230s 230s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 230s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 230s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 230s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 230s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 230s 230s 230s 230s 230s 230s 230s Target id: _cell.reciprocal_angle_gamma 230s Found explicit loop category alias: c for cell 230s Target id: _cell.reciprocal_orthogonal_matrix 230s Target id: _atom_sites_cartn_transform.mat_31 230s Target id: _atom_site.fract_xyz 230s Found explicit loop category alias: a for atom_site 230s Target id: _atom_sites_cartn_transform.matrix 230s Target id: _refln.b_calc 230s 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 }'] 230s 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 }"] 230s 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 }"] 230s 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 }'] 230s 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 }"] 230s 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 }'] 230s 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 }"] 230s Set sub_subject to space_group_symop 230s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 230s def SymEquiv (c,x,ciffile): 230s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 230s 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)) 230s 230s 230s return SymEquiv 230s 230s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 230s def SymLat (s,ciffile): 230s if s[0]==' ': 230s v = StarList([5,5,5]) 230s 230s else: 230s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 230s 230s SymLat = numpy.subtract(v,5) 230s 230s 230s return SymLat 230s 230s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 230s def AtomType (s,ciffile): 230s m = len( s) 230s n = 1 230s 230s if m>1 and s[1] not in '0123456789': 230s n = 2 230s 230s 230s if m>2 and s[2] in '+-': 230s n = 3 230s 230s 230s if m>3 and s[3] in '+-': 230s n = 4 230s 230s 230s AtomType = s[0:n] 230s 230s 230s return AtomType 230s 230s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 230s def SeitzFromJones (j,ciffile): 230s joneschrs = "123456xyz/,+- " 230s 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') 230s 230s axis = 0 230s 230s sign = 1 230s 230s inum = 0 230s 230s for i in range(0,numpy.subtract(len( j),1)+1,1): 230s c = j[i] 230s if c not in joneschrs: 230s print( 'illegal char in symmetry xyz') 230s 230s 230s if c==' ': 230s continue 230s 230s 230s if c==',': 230s axis = drel_runtime.aug_add(axis,1) 230s inum = 0 230s 230s sign = 1 230s 230s 230s elif c=='+': 230s sign = drel_runtime.drel_dot(+1,1) 230s 230s elif c=='-': 230s sign = drel_runtime.drel_dot(-1,1) 230s 230s elif c=='x': 230s s[axis,0] = sign 230s 230s elif c=='y': 230s s[axis,1] = sign 230s 230s elif c=='z': 230s s[axis,2] = sign 230s 230s else: 230s if inum==0: 230s m = int( c) 230s 230s if inum==1 and c!='/': 230s print( 'illegal num in symmetry xyz') 230s 230s 230s if inum==2: 230s n = int( c) 230s if n==5: 230s print( 'illegal translation in symmetry xyz') 230s 230s 230s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 230s 230s sign = 1 230s 230s 230s 230s inum = drel_runtime.aug_add(inum,1) 230s 230s 230s 230s 230s 230s SeitzFromJones = s 230s 230s 230s return SeitzFromJones 230s . 230s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 230s def Symop (n,t,ciffile): 230s d = drel_runtime.drel_add(t,5) 230s 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])) 230s 230s 230s return Symop 230s 230s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 230s def Closest (v,w,ciffile): 230s d = numpy.subtract(v,w) 230s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 230s 230s Closest = list( [drel_runtime.drel_add(v,t),t]) 230s 230s 230s return Closest 230s 230s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 230s def SymKey (s,ciffile): 230s if s=='.': 230s n = 1 230s 230s else: 230s n = int( s[0]) 230s 230s SymKey = n 230s 230s 230s return SymKey 230s 230s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 230s _chemical_formula.weight: is_value False provide_value False value '132.07' 230s _cell.length_a: is_value False provide_value False value '11.520(12)' 230s _cell.length_b: is_value False provide_value False value '11.210(11)' 230s _cell.length_c: is_value False provide_value False value '4.920(5)' 230s _cell.angle_alpha: is_value False provide_value False value '90.00000' 230s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 230s _cell.angle_gamma: is_value False provide_value False value '90.00000' 230s _cell.volume: is_value False provide_value False value '635.3' 230s _cell.formula_units_z: is_value False provide_value False value '4' 230s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 230s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 230s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 230s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 230s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 230s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 230s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 230s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 230s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 230s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 230s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 230s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 230s _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'] 230s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 230s _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)'] 230s _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)'] 230s _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)'] 230s _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)'] 230s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 230s _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'] 230s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 230s _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)'] 230s _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)'] 230s _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)'] 230s _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)'] 230s _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)'] 230s _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)'] 230s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 230s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 230s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 230s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 230s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 230s 230s _chemical_formula.sum 'C7 H6 O3' 230s _chemical_formula.weight 132.07 230s _symmetry.cell_setting monoclinic 230s _symmetry.space_group_name_H_M P_1_21/a_1 230s _symmetry_space_group_name_Hall -p_2yab 230s loop_ 230s _symmetry_equiv.pos_as_xyz 230s '+x,+y,+z' 230s '1/2-x,1/2+y,-z' 230s '-x,-y,-z' 230s '1/2+x,1/2-y,+z' 230s _cell.length_a 11.520(12) 230s _cell.length_b 11.210(11) 230s _cell.length_c 4.920(5) 230s _cell.angle_alpha 90.00000 230s _cell.angle_beta 90.8331(5) 230s _cell.angle_gamma 90.00000 230s _cell.volume 635.3 230s _cell.formula_units_Z 4 230s _exptl_crystal.density_diffrn 1.444 230s _exptl_crystal.density_meas 1.234 230s _diffrn_radiation.type 'Cu K\a' 230s loop_ 230s _diffrn_radiation_wavelength.id 230s _diffrn_radiation_wavelength.value 230s lambda1 1.5418 230s loop_ 230s _atom_type.symbol 230s _atom_type.oxidation_number 230s _atom_type.atomic_mass 230s _atom_type.number_in_cell 230s O 0 15.999 12 230s C 0 12.011 28 230s H 0 1.008 24 230s loop_ 230s _atom_type_scat.symbol 230s _atom_type_scat.dispersion_real 230s _atom_type_scat.dispersion_imag 230s _atom_type_scat.source 230s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 230s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 230s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 230s loop_ 230s _atom_site.label 230s _atom_site.fract_x 230s _atom_site.fract_y 230s _atom_site.fract_z 230s _atom_site.U_iso_or_equiv 230s _atom_site.adp_type 230s _atom_site.occupancy 230s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 230s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 230s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 230s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 230s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 230s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 230s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 230s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 230s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 230s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 230s loop_ 230s _atom_site_aniso.label 230s _atom_site_aniso.U_11 230s _atom_site_aniso.U_22 230s _atom_site_aniso.U_33 230s _atom_site_aniso.U_12 230s _atom_site_aniso.U_13 230s _atom_site_aniso.U_23 230s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 230s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 230s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 230s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 230s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 230s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 230s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 230s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 230s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 230s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 230s loop_ 230s _model_site.id 230s _model_site.adp_eigen_system 230s [o1 1_555] ? 230s [o2 1_555] ? 230s loop_ 230s _refln.index_h 230s _refln.index_k 230s _refln.index_l 230s _refln.F_meas 230s _refln.F_calc_xtal 230s 0 0 3 26.557 23.993 230s 0 1 1 33.109 32.058 233s 1 1 1 9.008 6.604 233s CIF_CORE3.0.06 is a DDLm dictionary 233s Import mode All applied to following frames 233s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 233s COM_VAL1.4.05 is a DDLm dictionary 233s Import mode All applied to following frames 233s [] 233s Loopable cats:[] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{} 233s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 233s TEMPL_ATTR1.4.08 is a DDLm dictionary 233s Import mode All applied to following frames 233s [] 233s Loopable cats:[] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{} 233s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 233s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 233s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 233s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 233s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 233s Doing full dictionary initialisation 233s Target id: _refln.f_squared_calc 233s Target id: _space_group.crystal_system 233s Target id: geom_angle 233s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 233s dmin = ciffile['_geom.bond_distance_min'] 233s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for i in __loop_range1: 233s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 233s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for j in __loop_range2: 233s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 233s continue 233s 233s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 233s 233s d1 = numpy.linalg.norm( v1) 233s 233s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 233s continue 233s 233s 233s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 233s 233s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range3 = range(len(ciffile[__pycitems[0]])) 233s __loop_range3 = [a for a in __loop_range3 if a > j] 233s for k in __loop_range3: 233s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 233s continue 233s 233s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 233s 233s d2 = numpy.linalg.norm( v2) 233s 233s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 233s continue 233s 233s 233s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 233s 233s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 233s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 233s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 233s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 233s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 233s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 233s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 233s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 233s 233s 233s 233s 233s 233s 233s 233s 233s Target id: _model_site.radius_contact 233s Found explicit loop category alias: m for model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s Target id: _cell.convert_uiso_to_uij 233s Found explicit loop category alias: c for cell 233s Target id: _atom_sites_cartn_transform.mat_33 233s Target id: _display_colour.rgb 233s Found explicit loop category alias: c for display_colour 233s Target id: _cell.vector_c 233s Target id: _cell.atomic_mass 233s Target id: _refln.form_factor_table 233s Found explicit loop category alias: r for refln 233s Target id: _cell.reciprocal_metric_tensor 233s Found explicit loop category alias: c for cell 233s Target id: _cell.vector_b 233s Target id: _atom_sites_fract_transform.matrix 233s Found explicit loop category alias: a for atom_sites_fract_transform 233s Target id: _refln.d_spacing 233s Target id: _model_site.radius_bond 233s Found explicit loop category alias: m for model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s Target id: _space_group_symop.seitz_matrix 233s Target id: _atom_type_scat.cromer_mann_coeffs 233s Found explicit loop category alias: t for atom_type_scat 233s Target id: _cell.reciprocal_angle_beta 233s Found explicit loop category alias: c for cell 233s Target id: _geom_hbond.angle_dha 233s Found explicit loop category alias: a for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _space_group.multiplicity 233s Target id: _atom_type_scat.hi_ang_fox_coeffs 233s Found explicit loop category alias: t for atom_type_scat 233s Target id: atom_type 233s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 233s typelist = list() 233s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_atom_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for __pi1 in __loop_range1: 233s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 233s if type not in typelist: 233s typelist = drel_runtime.aug_append(typelist,type) 233s 233s 233s 233s for type in copy(typelist): 233s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 233s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 233s 233s 233s 233s Target id: _refln.f_meas_su 233s Target id: _exptl_crystal.f_000 233s Target id: _cell.reciprocal_length_c 233s Target id: _cell.reciprocal_length_a 233s Target id: _atom_site.tensor_beta 233s Found explicit loop category alias: a for atom_site 233s Target id: _atom_sites_cartn_transform.mat_11 233s Target id: _atom_sites_cartn_transform.mat_22 233s Target id: _refln.phase_calc 233s Target id: _refine_ls.r_factor_all 233s Target id: _atom_site_aniso.type_symbol 233s Target id: _geom_hbond.distance_dh 233s Found explicit loop category alias: g for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _atom_type_scat.dispersion 233s Found explicit loop category alias: s for atom_type_scat 233s Target id: _space_group_symop.rt 233s Target id: _exptl_crystal.density_diffrn 233s Target id: _geom_angle.value 233s Found explicit loop category alias: a for geom_angle 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _cell.reciprocal_vector_a 233s Found explicit loop category alias: c for cell 233s Target id: _atom_sites_cartn_transform.mat_23 233s Target id: _cell_measurement_refln.hkl 233s Found explicit loop category alias: c for cell_measurement_refln 233s Target id: _cell.vector_a 233s Target id: _refln.sin_theta_over_lambda 233s Found explicit loop category alias: r for refln 233s Target id: _refln.f_meas 233s Target id: _atom_site.site_symmetry_multiplicity 233s Found explicit loop category alias: a for atom_site 233s Target id: _cell.reciprocal_vector_c 233s Found explicit loop category alias: c for cell 233s Target id: geom_torsion 233s Syntax error at position 1410, line 157956 token =, value = 233s Surrounding text: .atom_site_label_1 = m1.label 233s .atom_site_label_2 *= m2.label 233s .atom_site_label_3 = m3.label 233s 233s Syntax error in method for geom_torsion; leaving as is 233s ("", 'SyntaxError()') 233s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 233s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 233s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 233s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 233s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 233s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 233s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 233s tok = call_errorfunc(self.errorfunc, errtoken, self) 233s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 233s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 233s r = errorfunc(token) 233s ^^^^^^^^^^^^^^^^ 233s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 233s raise SyntaxError 233s None 233s Target id: _cell.orthogonal_matrix 233s Found explicit loop category alias: c for cell 233s Target id: _geom_hbond.distance_ha 233s Found explicit loop category alias: g for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _refln.a_meas 233s Target id: _atom_site_aniso.matrix_u 233s Found explicit loop category alias: a for atom_site_aniso 233s Target id: _refine_diff.density_min 233s Target id: _geom_bond.distance 233s Found explicit loop category alias: b for geom_bond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _cell.metric_tensor 233s Found explicit loop category alias: c for cell 233s Target id: _geom_contact.distance 233s Found explicit loop category alias: c for geom_contact 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 233s atomlist = list() 233s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_atom_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for __pi1 in __loop_range1: 233s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 233s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 233s 233s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 233s 233s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 233s 233s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 233s 233s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 233s 233s 233s molelist = list() 233s dmin = ciffile['_geom.bond_distance_min'] 233s m = 0 233s n = 0 233s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 233s if m1!=0: 233s continue 233s 233s m = drel_runtime.aug_add(m,1) 233s 233s n = drel_runtime.aug_add(n,1) 233s 233s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 233s 233s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 233s 233s while True: 233s connect = "no" 233s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 233s if m2!=m: 233s continue 233s 233s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 233s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 233s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_space_group_symop.id'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for ns in __loop_range2: 233s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 233s bxyz,tran = Closest( axyz,a2,ciffile) 233s 233s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 233s 233s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 233s 233s if d>dmin and d %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for __pi1 in __loop_range1: 233s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 233s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 233s 233s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for __pi2 in __loop_range2: 233s if ciffile["_model_site.symop"][__pi2]!='1_555': 233s continue 233s 233s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 233s 233s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 233s 233s label = ciffile["_model_site.label"][__pi2] 233s 233s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_space_group_symop.id'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range3 = range(len(ciffile[__pycitems[0]])) 233s for ns in __loop_range3: 233s 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]) 233s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 233s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 233s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 233s tran = list( StarList([i,j,k])) 233s bxyz = drel_runtime.drel_add(axyz,tran) 233s 233s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 233s 233s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 233s 233s if dradc: 233s continue 233s 233s 233s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 233s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 233s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 233s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 233s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s Target id: _reflns.limit_max 233s Found explicit loop category alias: t for reflns 233s Target id: _diffrn_orient_matrix.ubij 233s Found explicit loop category alias: o for diffrn_orient_matrix 233s Target id: _atom_type_scat.dispersion_imag 233s Found explicit loop category alias: q for atom_type_scat 233s Target id: _cell.volume 233s Found explicit loop category alias: c for cell 233s Target id: _diffrn_reflns.limit_min 233s Found explicit loop category alias: t for diffrn_reflns 233s Target id: _atom_sites_cartn_transform.mat_12 233s Target id: _space_group_symop.id 233s Target id: _atom_sites_cartn_transform.vector 233s Target id: _exptl_crystal.colour 233s Target id: _refln.intensity_calc 233s Target id: _cell.reciprocal_vector_b 233s Found explicit loop category alias: c for cell 233s Target id: _space_group_symop.r 233s Target id: _geom_hbond.distance_da 233s Found explicit loop category alias: g for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _refln.f_calc 233s Target id: geom_bond 233s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 233s dmin = ciffile['_geom.bond_distance_min'] 233s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for i in __loop_range1: 233s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 233s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for j in __loop_range2: 233s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 233s continue 233s 233s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 233s 233s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 233s continue 233s 233s 233s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 233s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 233s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 233s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 233s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 233s 233s 233s 233s 233s 234s 234s Target id: _cell.reciprocal_angle_gamma 234s Found explicit loop category alias: c for cell 234s Target id: _cell.reciprocal_orthogonal_matrix 234s Target id: _atom_sites_cartn_transform.mat_31 234s Target id: _atom_site.fract_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _atom_sites_cartn_transform.matrix 234s Target id: _refln.b_calc 234s 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 }'] 234s 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 }"] 234s 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 }"] 234s 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 }'] 234s 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 }"] 234s 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 }'] 234s 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 }"] 234s Set sub_subject to space_group_symop 234s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 234s def SymEquiv (c,x,ciffile): 234s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 234s 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)) 234s 234s 234s return SymEquiv 234s 234s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 234s def SymLat (s,ciffile): 234s if s[0]==' ': 234s v = StarList([5,5,5]) 234s 234s else: 234s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 234s 234s SymLat = numpy.subtract(v,5) 234s 234s 234s return SymLat 234s 234s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 234s def AtomType (s,ciffile): 234s m = len( s) 234s n = 1 234s 234s if m>1 and s[1] not in '0123456789': 234s n = 2 234s 234s 234s if m>2 and s[2] in '+-': 234s n = 3 234s 234s 234s if m>3 and s[3] in '+-': 234s n = 4 234s 234s 234s AtomType = s[0:n] 234s 234s 234s return AtomType 234s 234s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 234s def SeitzFromJones (j,ciffile): 234s joneschrs = "123456xyz/,+- " 234s 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') 234s 234s axis = 0 234s 234s sign = 1 234s 234s inum = 0 234s 234s for i in range(0,numpy.subtract(len( j),1)+1,1): 234s c = j[i] 234s if c not in joneschrs: 234s print( 'illegal char in symmetry xyz') 234s 234s 234s if c==' ': 234s continue 234s 234s 234s if c==',': 234s axis = drel_runtime.aug_add(axis,1) 234s inum = 0 234s 234s sign = 1 234s 234s 234s elif c=='+': 234s sign = drel_runtime.drel_dot(+1,1) 234s 234s elif c=='-': 234s sign = drel_runtime.drel_dot(-1,1) 234s 234s elif c=='x': 234s s[axis,0] = sign 234s 234s elif c=='y': 234s s[axis,1] = sign 234s 234s elif c=='z': 234s s[axis,2] = sign 234s 234s else: 234s if inum==0: 234s m = int( c) 234s 234s if inum==1 and c!='/': 234s print( 'illegal num in symmetry xyz') 234s 234s 234s if inum==2: 234s n = int( c) 234s if n==5: 234s print( 'illegal translation in symmetry xyz') 234s 234s 234s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 234s 234s sign = 1 234s 234s 234s 234s inum = drel_runtime.aug_add(inum,1) 234s 234s 234s 234s 234s 234s SeitzFromJones = s 234s 234s 234s return SeitzFromJones 234s 234s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 234s def Symop (n,t,ciffile): 234s d = drel_runtime.drel_add(t,5) 234s 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])) 234s 234s 234s return Symop 234s 234s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 234s def Closest (v,w,ciffile): 234s d = numpy.subtract(v,w) 234s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 234s 234s Closest = list( [drel_runtime.drel_add(v,t),t]) 234s 234s 234s return Closest 234s 234s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 234s def SymKey (s,ciffile): 234s if s=='.': 234s n = 1 234s 234s else: 234s n = int( s[0]) 234s 234s SymKey = n 234s 234s 234s return SymKey 234s 234s demo_dic0.1.1 is a DDLm dictionary 234s Import mode All applied to following frames 234s [] 234s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 234s Expansion list:{} 234s Expansion cat/obj values: {} 234s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 234s Doing full dictionary initialisation 234s Target id: _full_frame.id 234s Target id: _full_frame.frame_id 234s Target id: _simple_array_axis.vector_convention2 234s Found explicit loop category alias: saa for simple_array_axis 234s Target id: _diffrn_scan.frame_id_start 234s Found explicit loop category alias: ds for diffrn_scan 234s Target id: _array_structure_list.id 234s Target id: diffrn_scan_simple_frames 234s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 234s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 234s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 234s __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)]]}) 234s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 234s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 234s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 234s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 234s __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))])]}) 234s 234s 234s 234s 234s Target id: _diffrn_data_frame.detector_element_key 234s Target id: _diffrn_scan_simple.axis_id 234s Found explicit loop category alias: dss for diffrn_scan_simple 234s Target id: _diffrn_data_frame.key 234s Found explicit loop category alias: ddf for diffrn_data_frame 234s Target id: _scan_array_data.array_data 234s Found explicit loop category alias: sad for scan_array_data 234s Set sub_subject to diffrn_scan 234s Set sub_subject to diffrn_scan_frame 234s Set sub_subject to full_frame 234s Set sub_subject to array_data 234s Target id: diffrn_scan_frame 234s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 234s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 234s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 234s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 234s 234s 234s 234s Target id: _axis.key 234s Target id: _full_frame.scan_id 234s Target id: _simple_array_axis.offset_convention2 234s Found explicit loop category alias: saa for simple_array_axis 234s Target id: simple_array_axis 234s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 234s seen_sets = list() 234s seen_axes = list() 234s coupled_sets = list() 234s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 234s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 234s 234s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 234s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 234s 234s else: 234s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 234s 234s 234s 234s coupled_axes = list() 234s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 234s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 234s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 234s 234s 234s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 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['_axis.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 __pi2 in __loop_range2: 234s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 234s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 234s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 234s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 234s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 234s 234s 234s 234s 234s Target id: _axis.vector[1] 234s Target id: _diffrn_scan_axis.key 234s Target id: _diffrn_scan_frame.key 234s Target id: _diffrn_scan.number_of_detectors 234s Target id: _diffrn_detector_monolithic_element.key 234s Target id: _axis.vector[3] 234s Target id: _axis.offset_convention2 234s Target id: _diffrn_scan.number_of_scanned_axes 234s Found explicit loop category alias: ds for diffrn_scan 234s Target id: _diffrn_scan_simple_frames.id 234s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 234s Target id: array_data 234s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 234s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 234s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 234s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 234s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 234s 234s 234s 234s 234s Target id: _diffrn_detector.number_of_elements 234s Found explicit loop category alias: dd for diffrn_detector 234s Target id: _axis.vector 234s Target id: _axis.vector_convention2 234s Target id: _axis.offset 234s Target id: _axis.vector[2] 234s Target id: _array_structure_list_axis.id 234s Target id: scan_array_data 234s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 234s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 234s 234s 234s 234s Target id: _diffrn_detector_element.key 234s Target id: simple_data_axis 234s Set sub_subject to diffrn_scan 234s Set sub_subject to full_frame 234s Set sub_subject to diffrn_scan_simple 234s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 234s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 234s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 234s 234s frame_key = StarList([scan_id,one_frame_id]) 234s 234s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 234s 234s maxprec = 0 234s 234s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 234s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 234s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 234s precedence = ciffile["_array_structure_list.precedence"][__pi2] 234s 234s maxprec = max( StarList([maxprec,precedence])) 234s 234s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 234s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 234s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 234s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 234s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 234s 234s 234s 234s 234s 234s 234s 234s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 234s __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')]}) 234s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 234s 234s 234s 234s 234s All recursive calls will set allow_defaults to False 234s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 234s Aliases for _diffrn_detector_monolithic_element.key: [] 234s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 234s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 234s Aliases for _diffrn_detector_monolithic.id: [] 234s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 234s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 234s Aliases for _diffrn_detector.number_of_elements: [] 234s Executing function for _diffrn_detector.number_of_elements: 234s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 234s Function passed variables 'adscq210-sn457' 234s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id'} 234s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 234s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 234s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 234s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.id'] 234s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 234s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 234s Turning [1] into string 234s 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']} 234s Set _diffrn_detector.number_of_elements to derived value [1] 234s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s Source dataname set: {'make', 'id', 'number_of_axes', 'gain_setting', 'layer_thickness', 'number_of_elements', 'description', 'diffrn_id'} 234s Target dataname set: {'id'} 234s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 234s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 234s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s 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']} 234s Fixing item order for ['_diffrn_detector_monolithic.id'] 234s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 234s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 234s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 234s Aliases for _diffrn_detector_element.key: [] 234s Executing function for _diffrn_detector_element.key: 234s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 234s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 234s Function passed variables 'element1' 'adscq210-sn457' 234s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 234s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]. 234s 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']} 234s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 234s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s Source dataname set: {'reference_center_units', 'id', 'reference_center_slow', 'detector_id', 'key', 'reference_center_fast'} 234s Target dataname set: {'key', 'id', 'detector_id'} 234s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 234s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 234s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 234s Source dataname set: {'id'} 234s Target dataname set: {'key', 'id', 'detector_id'} 234s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 234s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 234s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 234s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 234s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 234s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 234s 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']} 234s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 234s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 234s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 236s 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']} 236s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 236s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 236s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 236s 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']} 236s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 236s **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']} 236s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 236s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 236s p,q = ['ADSCQ210-SN457'] 236s [['element1', 'adscq210-sn457']] 236s CIF_CORE3.0.06 is a DDLm dictionary 236s Import mode All applied to following frames 237s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 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.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 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.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 237s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 237s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 237s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 238s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 238s Doing full dictionary initialisation 238s Target id: _refln.f_squared_calc 238s Target id: _space_group.crystal_system 238s Target id: geom_angle 238s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 238s dmin = ciffile['_geom.bond_distance_min'] 238s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for i in __loop_range1: 238s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for j in __loop_range2: 238s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 238s continue 238s 238s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 238s 238s d1 = numpy.linalg.norm( v1) 238s 238s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 238s continue 238s 238s 238s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 238s 238s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range3 = range(len(ciffile[__pycitems[0]])) 238s __loop_range3 = [a for a in __loop_range3 if a > j] 238s for k in __loop_range3: 238s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 238s continue 238s 238s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 238s 238s d2 = numpy.linalg.norm( v2) 238s 238s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 238s continue 238s 238s 238s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 238s 238s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 238s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 238s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 238s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 238s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 238s 238s 238s 238s 238s 238s 238s 238s 238s Target id: _model_site.radius_contact 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Target id: _cell.convert_uiso_to_uij 238s Found explicit loop category alias: c for cell 238s Target id: _atom_sites_cartn_transform.mat_33 238s Target id: _display_colour.rgb 238s Found explicit loop category alias: c for display_colour 238s Target id: _cell.vector_c 238s Target id: _cell.atomic_mass 238s Target id: _refln.form_factor_table 238s Found explicit loop category alias: r for refln 238s Target id: _cell.reciprocal_metric_tensor 238s Found explicit loop category alias: c for cell 238s Target id: _cell.vector_b 238s Target id: _atom_sites_fract_transform.matrix 238s Found explicit loop category alias: a for atom_sites_fract_transform 238s Target id: _refln.d_spacing 238s Target id: _model_site.radius_bond 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Target id: _space_group_symop.seitz_matrix 238s Target id: _atom_type_scat.cromer_mann_coeffs 238s Found explicit loop category alias: t for atom_type_scat 238s Target id: _cell.reciprocal_angle_beta 238s Found explicit loop category alias: c for cell 238s Target id: _geom_hbond.angle_dha 238s Found explicit loop category alias: a for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _space_group.multiplicity 238s Target id: _atom_type_scat.hi_ang_fox_coeffs 238s Found explicit loop category alias: t for atom_type_scat 238s Target id: atom_type 238s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 238s typelist = list() 238s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_atom_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 238s if type not in typelist: 238s typelist = drel_runtime.aug_append(typelist,type) 238s 238s 238s 238s for type in copy(typelist): 238s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 238s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 238s 238s 238s 238s Target id: _refln.f_meas_su 238s Target id: _exptl_crystal.f_000 238s Target id: _cell.reciprocal_length_c 238s Target id: _cell.reciprocal_length_a 238s Target id: _atom_site.tensor_beta 238s Found explicit loop category alias: a for atom_site 238s Target id: _atom_sites_cartn_transform.mat_11 238s Target id: _atom_sites_cartn_transform.mat_22 238s Target id: _refln.phase_calc 238s Target id: _refine_ls.r_factor_all 238s Target id: _atom_site_aniso.type_symbol 238s Target id: _geom_hbond.distance_dh 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _atom_type_scat.dispersion 238s Found explicit loop category alias: s for atom_type_scat 238s Target id: _space_group_symop.rt 238s Target id: _exptl_crystal.density_diffrn 238s Target id: _geom_angle.value 238s Found explicit loop category alias: a for geom_angle 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _cell.reciprocal_vector_a 238s Found explicit loop category alias: c for cell 238s Target id: _atom_sites_cartn_transform.mat_23 238s Target id: _cell_measurement_refln.hkl 238s Found explicit loop category alias: c for cell_measurement_refln 238s Target id: _cell.vector_a 238s Target id: _refln.sin_theta_over_lambda 238s Found explicit loop category alias: r for refln 238s Target id: _refln.f_meas 238s Target id: _atom_site.site_symmetry_multiplicity 238s Found explicit loop category alias: a for atom_site 238s Target id: _cell.reciprocal_vector_c 238s Found explicit loop category alias: c for cell 238s Target id: geom_torsion 238s Syntax error at position 1410, line 164677 token =, value = 238s Surrounding text: .atom_site_label_1 = m1.label 238s .atom_site_label_2 *= m2.label 238s .atom_site_label_3 = m3.label 238s 238s Syntax error in method for geom_torsion; leaving as is 238s ("", 'SyntaxError()') 238s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 238s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 238s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 238s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 238s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 238s tok = call_errorfunc(self.errorfunc, errtoken, self) 238s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 238s r = errorfunc(token) 238s ^^^^^^^^^^^^^^^^ 238s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 238s raise SyntaxError 238s None 238s Target id: _cell.orthogonal_matrix 238s Found explicit loop category alias: c for cell 238s Target id: _geom_hbond.distance_ha 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _refln.a_meas 238s Target id: _atom_site_aniso.matrix_u 238s Found explicit loop category alias: a for atom_site_aniso 238s Target id: _refine_diff.density_min 238s Target id: _geom_bond.distance 238s Found explicit loop category alias: b for geom_bond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _cell.metric_tensor 238s Found explicit loop category alias: c for cell 238s Target id: _geom_contact.distance 238s Found explicit loop category alias: c for geom_contact 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 238s atomlist = list() 238s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_atom_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 238s 238s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 238s 238s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 238s 238s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 238s 238s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 238s 238s 238s molelist = list() 238s dmin = ciffile['_geom.bond_distance_min'] 238s m = 0 238s n = 0 238s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 238s if m1!=0: 238s continue 238s 238s m = drel_runtime.aug_add(m,1) 238s 238s n = drel_runtime.aug_add(n,1) 238s 238s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 238s 238s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 238s 238s while True: 238s connect = "no" 238s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 238s if m2!=m: 238s continue 238s 238s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 238s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_space_group_symop.id'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for ns in __loop_range2: 238s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 238s bxyz,tran = Closest( axyz,a2,ciffile) 238s 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 238s 238s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 238s 238s if d>dmin and d %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 238s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 238s 238s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for __pi2 in __loop_range2: 238s if ciffile["_model_site.symop"][__pi2]!='1_555': 238s continue 238s 238s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 238s 238s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 238s 238s label = ciffile["_model_site.label"][__pi2] 238s 238s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_space_group_symop.id'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range3 = range(len(ciffile[__pycitems[0]])) 238s for ns in __loop_range3: 238s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 238s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s tran = list( StarList([i,j,k])) 238s bxyz = drel_runtime.drel_add(axyz,tran) 238s 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 238s 238s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 238s 238s if dradc: 238s continue 238s 238s 238s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 238s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 238s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 238s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 238s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s Target id: _reflns.limit_max 238s Found explicit loop category alias: t for reflns 238s Target id: _diffrn_orient_matrix.ubij 238s Found explicit loop category alias: o for diffrn_orient_matrix 238s Target id: _atom_type_scat.dispersion_imag 238s Found explicit loop category alias: q for atom_type_scat 238s Target id: _cell.volume 238s Found explicit loop category alias: c for cell 238s Target id: _diffrn_reflns.limit_min 238s Found explicit loop category alias: t for diffrn_reflns 238s Target id: _atom_sites_cartn_transform.mat_12 238s Target id: _space_group_symop.id 238s Target id: _atom_sites_cartn_transform.vector 238s Target id: _exptl_crystal.colour 238s Target id: _refln.intensity_calc 238s Target id: _cell.reciprocal_vector_b 238s Found explicit loop category alias: c for cell 238s Target id: _space_group_symop.r 238s Target id: _geom_hbond.distance_da 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _refln.f_calc 238s Target id: geom_bond 238s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 238s dmin = ciffile['_geom.bond_distance_min'] 238s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for i in __loop_range1: 238s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for j in __loop_range2: 238s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 238s continue 238s 238s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 238s 238s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 238s continue 238s 238s 238s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 238s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 238s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 238s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 238s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 238s 238s 238s 238s 238s 238s 238s Target id: _cell.reciprocal_angle_gamma 238s Found explicit loop category alias: c for cell 238s Target id: _cell.reciprocal_orthogonal_matrix 238s Target id: _atom_sites_cartn_transform.mat_31 238s Target id: _atom_site.fract_xyz 238s Found explicit loop category alias: a for atom_site 238s Target id: _atom_sites_cartn_transform.matrix 238s Target id: _refln.b_calc 238s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 238s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 238s Keyed packet: ['Evaluation', "\n Function 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 }"] 238s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 238s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 238s 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 }'] 238s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 238s Set sub_subject to space_group_symop 238s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 238s def SymEquiv (c,x,ciffile): 238s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 238s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 238s 238s 238s return SymEquiv 238s 238s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 238s def SymLat (s,ciffile): 238s if s[0]==' ': 238s v = StarList([5,5,5]) 238s 238s else: 238s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 238s 238s SymLat = numpy.subtract(v,5) 238s 238s 238s return SymLat 238s 238s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 238s def AtomType (s,ciffile): 238s m = len( s) 238s n = 1 238s 238s if m>1 and s[1] not in '0123456789': 238s n = 2 238s 238s 238s if m>2 and s[2] in '+-': 238s n = 3 238s 238s 238s if m>3 and s[3] in '+-': 238s n = 4 238s 238s 238s AtomType = s[0:n] 238s 238s 238s return AtomType 238s 238s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 238s def SeitzFromJones (j,ciffile): 238s joneschrs = "123456xyz/,+- " 238s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 238s 238s axis = 0 238s 238s sign = 1 238s 238s inum = 0 238s 238s for i in range(0,numpy.subtract(len( j),1)+1,1): 238s c = j[i] 238s if c not in joneschrs: 238s print( 'illegal char in symmetry xyz') 238s 238s 238s if c==' ': 238s continue 238s 238s 238s if c==',': 238s axis = drel_runtime.aug_add(axis,1) 238s inum = 0 238s 238s sign = 1 238s 238s 238s elif c=='+': 238s sign = drel_runtime.drel_dot(+1,1) 238s 238s elif c=='-': 238s sign = drel_runtime.drel_dot(-1,1) 238s 238s elif c=='x': 238s s[axis,0] = sign 238s 238s elif c=='y': 238s s[axis,1] = sign 238s 238s elif c=='z': 238s s[axis,2] = sign 238s 238s else: 238s if inum==0: 238s m = int( c) 238s 238s if inum==1 and c!='/': 238s print( 'illegal num in symmetry xyz') 238s 238s 238s if inum==2: 238s n = int( c) 238s if n==5: 238s print( 'illegal translation in symmetry xyz') 238s 238s 238s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 238s 238s sign = 1 238s 238s 238s 238s inum = drel_runtime.aug_add(inum,1) 238s 238s 238s 238s 238s 238s SeitzFromJones = s 238s 238s 238s return SeitzFromJones 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 'Closest' (this is OK for category methods) 241s def Closest (v,w,ciffile): 241s d = numpy.subtract(v,w) 241s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 241s 241s Closest = list( [drel_runtime.drel_add(v,t),t]) 241s 241s 241s return Closest 241s 241s WARNING: no assignment to __dreltarget in '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 CIF_CORE3.0.06 is a DDLm dictionary 241s Import mode All applied to following frames 241s ['_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_1', '_atom_site.cartn_y', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c2', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_33', '_reflns.limit_k_min', '_diffrn_orient_refln.angle_chi', '_diffrn_standard_refln.index_h', '_diffrn_refln.index_k', '_atom_site_aniso.b_12_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_33', '_atom_site_aniso.b_11_su', '_diffrn_refln.counts_net', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_atom_sites_fract_transform.mat_21', '_display_colour.green', '_cell.angle_alpha_su', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.13', '_space_group.name_schoenflies', '_atom_site.fract_x', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.vec_3', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_23', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_22', '_geom_hbond.atom_site_label_d', '_atom_site.cartn_y_su', '_diffrn_reflns_transf_matrix.22', '_reflns.limit_k_max', '_cell.length_c_su', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12_su', '_atom_type.display_colour', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_geom_hbond.atom_site_label_h', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_11', '_cell.length_a', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_reflns.limit_h_min', '_atom_site.cartn_z', '_atom_site_aniso.u_13_su', '_cell.length_a_su', '_geom_contact.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.index_k', '_exptl_crystal_face.diffr_psi', '_atom_site.label_component_5', '_geom_angle.site_symmetry_2', '_geom_hbond.site_symmetry_d', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_cell_measurement_refln.index_k', '_atom_site.fract_x_su', '_cell.angle_beta_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_bond.site_symmetry_1', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_2', '_geom_hbond.atom_site_label_a', '_reflns.limit_l_min', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.vec_2', '_diffrn_orient_refln.index_h', '_atom_sites_fract_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_atom_site.label_component_4', '_display_colour.hue', '_diffrn_standard_refln.index_l', '_atom_type.element_symbol', '_atom_site.label_component_3', '_diffrn_orient_refln.angle_theta', '_geom_hbond.site_symmetry_a', '_cell.length_c', '_atom_type.atomic_number', '_diffrn_refln.index_h', '_diffrn_refln.angle_chi', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_31', '_cell.angle_gamma_su', '_atom_site.fract_z_su', '_atom_site_aniso.u_13', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.b_33', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns.limit_k_min', '_model_site.display_colour', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_refln.angle_omega', '_atom_site.label', '_atom_site_aniso.b_23', '_geom_torsion.atom_site_label_4', '_cell.length_b', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_21', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.mat_13', '_refln.index_h', '_atom_site_aniso.u_12', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_l_max', '_atom_site_aniso.b_13_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.index_l', '_model_site.symop', '_geom_contact.site_symmetry_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_0', '_cell.angle_beta', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.mat_11', '_space_group.name_h-m_ref', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.index_h', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_11', '_reflns.limit_h_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_sites_fract_transform.mat_23', '_exptl_crystal_appearance.hue', '_geom_bond.atom_site_label_2', '_geom_torsion.site_symmetry_4', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_peak', '_atom_type.radius_bond', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_imag_cu', '_diffrn_orient_refln.angle_kappa', '_cell.length_b_su', '_diffrn_source.target', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_total', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_phi', '_display_colour.blue', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_23_su', '_atom_site_aniso.u_22', '_exptl_crystal_face.index_l', '_atom_site.label_component_6', '_atom_sites_cartn_transform.vec_1', '_atom_type.atomic_mass', '_atom_site.fract_y_su', '_atom_site_aniso.b_22_su', '_atom_site.label_component_1', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z', '_refln.index_l', '_display_colour.red', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real_cu', '_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.vec_3', '_atom_site_aniso.b_11'] 241s COM_VAL1.4.05 is a DDLm dictionary 241s Import mode All applied to following frames 241s [] 241s Loopable cats:[] 241s Expansion list:{} 241s Expansion cat/obj values: {} 241s Keys for categories{} 241s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_enum.cif to cached dictionaries 241s TEMPL_ATTR1.4.08 is a DDLm dictionary 241s Import mode All applied to following frames 241s [] 241s Loopable cats:[] 241s Expansion list:{} 241s Expansion cat/obj values: {} 241s Keys for categories{} 241s Added file:///tmp/autopkgtest.3DeoeK/build.hUa/src/dictionaries/templ_attr.cif to cached dictionaries 241s Loopable cats:['citation', 'publ_contact_author', 'geom_angle', 'atom_type_scat', 'chemical_conn_bond', 'publ_body', 'reflns_shell', 'citation_author', 'diffrn_orient_refln', 'atom_type', 'atom_site', 'audit_author', 'citation_editor', 'audit_contact_author', 'refine_ls_class', 'audit_link', 'geom_torsion', 'display_colour', 'valence_ref', 'model_site', 'diffrn_reflns_class', 'exptl_crystal_face', 'reflns_class', 'atom_site_aniso', 'publ_author', 'space_group_wyckoff', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'journal_index', 'geom_contact', 'space_group_symop', 'diffrn_refln', 'diffrn_standard_refln', 'diffrn_attenuator', 'refln', 'diffrn_scale_group', 'diffrn_radiation_wavelength', 'publ_manuscript_incl_extra', 'valence_param', 'geom_bond', 'geom_hbond', 'space_group_generator'] 241s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 241s Expansion cat/obj values: {('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11']} 241s Keys for categories{'citation': [['_citation.id']], 'publ_contact_author': [['_publ_contact_author.name']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_link': [['_audit_link.block_code']], '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']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'journal_index': [['_journal_index.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_param': [['_valence_param.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_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']], 'space_group_generator': [['_space_group_generator.key']]} 241s Doing full dictionary initialisation 241s Target id: _refln.f_squared_calc 241s Target id: _space_group.crystal_system 241s Target id: geom_angle 241s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 241s dmin = ciffile['_geom.bond_distance_min'] 241s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for i in __loop_range1: 241s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 241s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for j in __loop_range2: 241s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 241s continue 241s 241s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 241s 241s d1 = numpy.linalg.norm( v1) 241s 241s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 241s continue 241s 241s 241s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 241s 241s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range3 = range(len(ciffile[__pycitems[0]])) 241s __loop_range3 = [a for a in __loop_range3 if a > j] 241s for k in __loop_range3: 241s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 241s continue 241s 241s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 241s 241s d2 = numpy.linalg.norm( v2) 241s 241s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 241s continue 241s 241s 241s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 241s 241s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 241s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 241s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 241s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 241s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 241s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 241s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 241s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 241s 241s 241s 241s 241s 241s 241s 241s 241s Target id: _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: _cell.convert_uiso_to_uij 241s Found explicit loop category alias: c for cell 241s Target id: _atom_sites_cartn_transform.mat_33 241s Target id: _display_colour.rgb 241s Found explicit loop category alias: c for display_colour 241s Target id: _cell.vector_c 241s Target id: _cell.atomic_mass 241s Target id: _refln.form_factor_table 241s Found explicit loop category alias: r for refln 241s Target id: _cell.reciprocal_metric_tensor 241s Found explicit loop category alias: c for cell 241s Target id: _cell.vector_b 241s Target id: _atom_sites_fract_transform.matrix 241s Found explicit loop category alias: a for atom_sites_fract_transform 241s Target id: _refln.d_spacing 241s Target id: _model_site.radius_bond 241s Found explicit loop category alias: m for model_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s Target id: _space_group_symop.seitz_matrix 241s Target id: _atom_type_scat.cromer_mann_coeffs 241s Found explicit loop category alias: t for atom_type_scat 241s Target id: _cell.reciprocal_angle_beta 241s Found explicit loop category alias: c for cell 241s Target id: _geom_hbond.angle_dha 241s Found explicit loop category alias: a for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _space_group.multiplicity 241s Target id: _atom_type_scat.hi_ang_fox_coeffs 241s Found explicit loop category alias: t for atom_type_scat 241s Target id: atom_type 241s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 241s typelist = list() 241s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_atom_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for __pi1 in __loop_range1: 241s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 241s if type not in typelist: 241s typelist = drel_runtime.aug_append(typelist,type) 241s 241s 241s 241s for type in copy(typelist): 241s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 241s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 241s 241s 241s 241s Target id: _refln.f_meas_su 241s Target id: _exptl_crystal.f_000 241s Target id: _cell.reciprocal_length_c 241s Target id: _cell.reciprocal_length_a 241s Target id: _atom_site.tensor_beta 241s Found explicit loop category alias: a for atom_site 241s Target id: _atom_sites_cartn_transform.mat_11 241s Target id: _atom_sites_cartn_transform.mat_22 241s Target id: _refln.phase_calc 241s Target id: _refine_ls.r_factor_all 241s Target id: _atom_site_aniso.type_symbol 241s Target id: _geom_hbond.distance_dh 241s Found explicit loop category alias: g for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _atom_type_scat.dispersion 241s Found explicit loop category alias: s for atom_type_scat 241s Target id: _space_group_symop.rt 241s Target id: _exptl_crystal.density_diffrn 241s Target id: _geom_angle.value 241s Found explicit loop category alias: a for geom_angle 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _cell.reciprocal_vector_a 241s Found explicit loop category alias: c for cell 241s Target id: _atom_sites_cartn_transform.mat_23 241s Target id: _cell_measurement_refln.hkl 241s Found explicit loop category alias: c for cell_measurement_refln 241s Target id: _cell.vector_a 241s Target id: _refln.sin_theta_over_lambda 241s Found explicit loop category alias: r for refln 241s Target id: _refln.f_meas 241s Target id: _atom_site.site_symmetry_multiplicity 241s Found explicit loop category alias: a for atom_site 241s Target id: _cell.reciprocal_vector_c 241s Found explicit loop category alias: c for cell 241s Target id: geom_torsion 241s Syntax error at position 1410, line 170731 token =, value = 241s Surrounding text: .atom_site_label_1 = m1.label 241s .atom_site_label_2 *= m2.label 241s .atom_site_label_3 = m3.label 241s 241s Syntax error in method for geom_torsion; leaving as is 241s ("", 'SyntaxError()') 241s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 241s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 241s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 241s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 241s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 241s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 241s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 241s tok = call_errorfunc(self.errorfunc, errtoken, self) 241s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 241s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 241s r = errorfunc(token) 241s ^^^^^^^^^^^^^^^^ 241s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 241s raise SyntaxError 241s None 241s Target id: _cell.orthogonal_matrix 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 Target id: _refln.a_meas 241s Target id: _atom_site_aniso.matrix_u 241s Found explicit loop category alias: a for atom_site_aniso 241s Target id: _refine_diff.density_min 241s Target id: _geom_bond.distance 241s Found explicit loop category alias: b for geom_bond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _cell.metric_tensor 241s Found explicit loop category alias: c for cell 241s Target id: _geom_contact.distance 241s Found explicit loop category alias: c for geom_contact 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: model_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 241s atomlist = list() 241s __pyallitems = {'_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_33', '_atom_site.Cartn_xyz', '_atom_site.restraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.fract_z_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site.U_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_x_su', '_atom_site_aniso.U_22', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_2', '_atom_site.Cartn_y', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y_su', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.Cartn_z_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_6', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_posn', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.fract_x', '_atom_site.calc_attached_atom', '_atom_site.occupancy', '_atom_site.label_component_5', '_atom_site.occupancy_su', '_atom_site.disorder_group', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.label_component_0', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_23_su', '_atom_site.label_component_3', '_atom_site.calc_flag', '_atom_site.fract_xyz', '_atom_site.tensor_beta'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_atom_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for __pi1 in __loop_range1: 241s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 241s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 241s 241s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 241s 241s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 241s 241s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 241s 241s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 241s 241s 241s molelist = list() 241s dmin = ciffile['_geom.bond_distance_min'] 241s m = 0 241s n = 0 241s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 241s if m1!=0: 241s continue 241s 241s m = drel_runtime.aug_add(m,1) 241s 241s n = drel_runtime.aug_add(n,1) 241s 241s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 241s 241s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 241s 241s while True: 241s connect = "no" 241s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 241s if m2!=m: 241s continue 241s 241s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 241s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 241s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_space_group_symop.id'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for ns in __loop_range2: 241s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 241s bxyz,tran = Closest( axyz,a2,ciffile) 241s 241s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 241s 241s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 241s 241s if d>dmin and d %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for __pi1 in __loop_range1: 241s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 241s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 241s 241s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for __pi2 in __loop_range2: 241s if ciffile["_model_site.symop"][__pi2]!='1_555': 241s continue 241s 241s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 241s 241s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 241s 241s label = ciffile["_model_site.label"][__pi2] 241s 241s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_space_group_symop.id'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range3 = range(len(ciffile[__pycitems[0]])) 241s for ns in __loop_range3: 241s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 241s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 241s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 241s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 241s tran = list( StarList([i,j,k])) 241s bxyz = drel_runtime.drel_add(axyz,tran) 241s 241s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 241s 241s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 241s 241s if dradc: 241s continue 241s 241s 241s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 241s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 241s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 241s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 241s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s Target id: _reflns.limit_max 241s Found explicit loop category alias: t for reflns 241s Target id: _diffrn_orient_matrix.ubij 241s Found explicit loop category alias: o for diffrn_orient_matrix 241s Target id: _atom_type_scat.dispersion_imag 241s Found explicit loop category alias: q for atom_type_scat 241s Target id: _cell.volume 241s Found explicit loop category alias: c for cell 241s Target id: _diffrn_reflns.limit_min 241s Found explicit loop category alias: t for diffrn_reflns 241s Target id: _atom_sites_cartn_transform.mat_12 241s Target id: _space_group_symop.id 241s Target id: _atom_sites_cartn_transform.vector 241s Target id: _exptl_crystal.colour 241s Target id: _refln.intensity_calc 241s Target id: _cell.reciprocal_vector_b 241s Found explicit loop category alias: c for cell 241s Target id: _space_group_symop.r 241s Target id: _geom_hbond.distance_da 241s Found explicit loop category alias: g for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _refln.f_calc 241s Target id: geom_bond 241s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 241s dmin = ciffile['_geom.bond_distance_min'] 241s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for i in __loop_range1: 241s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 241s __pyallitems = {'_model_site.radius_contact', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop', '_model_site.display_colour'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for j in __loop_range2: 241s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 241s continue 241s 241s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 241s 241s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 241s continue 241s 241s 241s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 241s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 241s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 241s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 241s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 241s 241s 241s 241s 241s 242s 242s Target id: _cell.reciprocal_angle_gamma 242s Found explicit loop category alias: c for cell 242s Target id: _cell.reciprocal_orthogonal_matrix 242s Target id: _atom_sites_cartn_transform.mat_31 242s Target id: _atom_site.fract_xyz 242s Found explicit loop category alias: a for atom_site 242s Target id: _atom_sites_cartn_transform.matrix 242s Target id: _refln.b_calc 242s 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 }'] 242s 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 }"] 242s 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 }"] 242s 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 }'] 242s 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 }"] 242s 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 }'] 242s 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 }"] 242s Set sub_subject to space_group_symop 242s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 242s def SymEquiv (c,x,ciffile): 242s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 242s 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)) 242s 242s 242s return SymEquiv 242s 242s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 242s def SymLat (s,ciffile): 242s if s[0]==' ': 242s v = StarList([5,5,5]) 242s 242s else: 242s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 242s 242s SymLat = numpy.subtract(v,5) 242s 242s 242s return SymLat 242s 242s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 242s def AtomType (s,ciffile): 242s m = len( s) 242s n = 1 242s 242s if m>1 and s[1] not in '0123456789': 242s n = 2 242s 242s 242s if m>2 and s[2] in '+-': 242s n = 3 242s 242s 242s if m>3 and s[3] in '+-': 242s n = 4 242s 242s 242s AtomType = s[0:n] 242s 242s 242s return AtomType 242s 242s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 242s def SeitzFromJones (j,ciffile): 242s joneschrs = "123456xyz/,+- " 242s 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') 242s 242s axis = 0 242s 242s sign = 1 242s 242s inum = 0 242s 242s for i in range(0,numpy.subtract(len( j),1)+1,1): 242s c = j[i] 242s if c not in joneschrs: 242s print( 'illegal char in symmetry xyz') 242s 242s 242s if c==' ': 242s continue 242s 242s 242s if c==',': 242s axis = drel_runtime.aug_add(axis,1) 242s inum = 0 242s 242s sign = 1 242s 242s 242s elif c=='+': 242s sign = drel_runtime.drel_dot(+1,1) 242s 242s elif c=='-': 242s sign = drel_runtime.drel_dot(-1,1) 242s 242s elif c=='x': 242s s[axis,0] = sign 242s 242s elif c=='y': 242s s[axis,1] = sign 242s 242s elif c=='z': 242s s[axis,2] = sign 242s 242s else: 242s if inum==0: 242s m = int( c) 242s 242s if inum==1 and c!='/': 242s print( 'illegal num in symmetry xyz') 242s 242s 242s if inum==2: 242s n = int( c) 242s if n==5: 242s print( 'illegal translation in symmetry xyz') 242s 242s 242s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 242s 242s sign = 1 242s 242s 242s 242s inum = drel_runtime.aug_add(inum,1) 242s 242s 242s 242s 242s 242s SeitzFromJones = s 242s 242s 242s return SeitzFromJones 242s 242s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 242s def Symop (n,t,ciffile): 242s d = drel_runtime.drel_add(t,5) 242s 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])) 242s 242s 242s return Symop 242s 242s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 242s def Closest (v,w,ciffile): 242s d = numpy.subtract(v,w) 242s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 242s 242s Closest = list( [drel_runtime.drel_add(v,t),t]) 242s 242s 242s return Closest 242s 242s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 242s def SymKey (s,ciffile): 242s if s=='.': 242s n = 1 242s 242s else: 242s n = int( s[0]) 242s 242s SymKey = n 242s 242s 242s return SymKey 242s 242s demo_dic0.1.1 is a DDLm dictionary 242s Import mode All applied to following frames 242s [] 242s Loopable cats:['goniometer_axis', 'diffrn_scan_frame_monitor', 'detector_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'full_frame', 'diffrn_radiation', 'diffrn_scan_frame', 'diffrn_scan_simple', 'simple_array_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector_element', 'diffrn_detector_axis', 'diffrn_refln', 'array_structure', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_intensities', 'array_data', 'array_element_size', 'array_structure_list', 'diffrn_data_frame', 'axis', 'array_structure_list_section', 'diffrn_measurement_axis', 'diffrn_scan', 'scan_array_data', 'simple_data_axis', 'diffrn_scan_frame_axis'] 242s Expansion list:{} 242s Expansion cat/obj values: {} 243s Keys for categories{'goniometer_axis': [['_goniometer_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']], 'detector_axis': [['_detector_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 243s Doing full dictionary initialisation 243s Target id: _full_frame.id 243s Target id: _full_frame.frame_id 243s Target id: _simple_array_axis.vector_convention2 243s Found explicit loop category alias: saa for simple_array_axis 243s Target id: _diffrn_scan.frame_id_start 243s Found explicit loop category alias: ds for diffrn_scan 243s Target id: _array_structure_list.id 243s Target id: diffrn_scan_simple_frames 243s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 243s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 243s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 243s __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)]]}) 243s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 243s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 243s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 243s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 243s __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))])]}) 243s 243s 243s 243s 243s Target id: _diffrn_data_frame.detector_element_key 243s Target id: _diffrn_scan_simple.axis_id 243s Found explicit loop category alias: dss for diffrn_scan_simple 243s Target id: _diffrn_data_frame.key 243s Found explicit loop category alias: ddf for diffrn_data_frame 243s Target id: _scan_array_data.array_data 243s Found explicit loop category alias: sad for scan_array_data 243s Set sub_subject to diffrn_scan 243s Set sub_subject to diffrn_scan_frame 243s Set sub_subject to full_frame 243s Set sub_subject to array_data 243s Target id: diffrn_scan_frame 243s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 243s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 243s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 243s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 243s 243s 243s 243s Target id: _axis.key 243s Target id: _full_frame.scan_id 243s Target id: _simple_array_axis.offset_convention2 243s Found explicit loop category alias: saa for simple_array_axis 243s Target id: simple_array_axis 243s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 243s seen_sets = list() 243s seen_axes = list() 243s coupled_sets = list() 243s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 243s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 243s 243s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 243s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 243s 243s else: 243s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 243s 243s 243s 243s coupled_axes = list() 243s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 243s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 243s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 243s 243s 243s __pyallitems = {'_axis.vector[3]', '_axis.equipment_component', '_axis.offset_convention2', '_axis.vector_convention2', '_axis.key', '_axis.offset', '_axis.system', '_axis.id', '_axis.rotation', '_axis.vector[2]', '_axis.rotation_axis', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.offset[2]'} 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['_axis.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 __pi2 in __loop_range2: 243s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 243s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 243s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 243s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 243s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 243s 243s 243s 243s 243s Target id: _axis.vector[1] 243s Target id: _diffrn_scan_axis.key 243s Target id: _diffrn_scan_frame.key 243s Target id: _diffrn_scan.number_of_detectors 243s Target id: _diffrn_detector_monolithic_element.key 243s Target id: _axis.vector[3] 243s Target id: _axis.offset_convention2 243s Target id: _diffrn_scan.number_of_scanned_axes 243s Found explicit loop category alias: ds for diffrn_scan 243s Target id: _diffrn_scan_simple_frames.id 243s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 243s Target id: array_data 243s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 243s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 243s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 243s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 243s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 243s 243s 243s 243s 243s Target id: _diffrn_detector.number_of_elements 243s Found explicit loop category alias: dd for diffrn_detector 243s Target id: _axis.vector 243s Target id: _axis.vector_convention2 243s Target id: _axis.offset 243s Target id: _axis.vector[2] 243s Target id: _array_structure_list_axis.id 243s Target id: scan_array_data 243s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 243s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 243s 243s 243s 243s Target id: _diffrn_detector_element.key 243s Target id: simple_data_axis 243s Set sub_subject to diffrn_scan 243s Set sub_subject to full_frame 243s Set sub_subject to diffrn_scan_simple 243s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 243s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 243s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 243s 243s frame_key = StarList([scan_id,one_frame_id]) 243s 243s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 243s 243s maxprec = 0 243s 243s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.precedence'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 243s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 243s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 243s precedence = ciffile["_array_structure_list.precedence"][__pi2] 243s 243s maxprec = max( StarList([maxprec,precedence])) 243s 243s __pyallitems = {'_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 243s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 243s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 243s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 243s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 243s 243s 243s 243s 243s 243s 243s 243s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 243s __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')]}) 243s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 243s 243s 243s 243s 243s All recursive calls will set allow_defaults to False 243s Recursion watch: call stack: ['_detector_axis.id'] 243s Aliases for _detector_axis.id: [] 243s **Now constructing category detector_axis using DDLm attributes** 243s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 243s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 243s Aliases for _axis.key: [] 243s Executing function for _axis.key: 243s _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'] 243s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 243s Function passed variables 'goniometer_phi' 'goniometer' 243s Function passed variables 'source' 'source' 243s Function passed variables 'gravity' 'gravity' 243s Function passed variables 'detector_z' 'detector' 243s Function passed variables 'detector_y' 'detector' 243s Function passed variables 'detector_x' 'detector' 243s Function passed variables 'detector_pitch' 'detector' 243s Function passed variables 'element_x' 'detector' 243s Function passed variables 'element_y' 'detector' 243s Adding _axis.key, found pre-existing names: ['_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[1]', '_axis.equipment', '_axis.depends_on', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.offset[3]'] 243s _axis.id: is_value False provide_value False value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 243s _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']] 243s 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']} 243s 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']] 243s Source dataname set: {'type', 'offset_1', 'vector', 'rotation_axis', 'offset_2', 'depends_on', 'vector_1', 'offset', 'equipment', 'vector_convention2', 'equipment_component', 'rotation', 'system', 'vector_2', 'offset_3', 'offset_convention2', 'id', 'vector_3', 'key'} 243s Target dataname set: {'vector_convention2', 'type', 'vector', 'id', 'offset'} 243s Projecting through following datanames from axis to detector_axis{'vector_convention2', 'type', 'vector', 'offset'} 243s _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']] 243s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 243s Aliases for _axis.vector_convention2: [] 243s Executing function for _axis.vector_convention2: 243s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 243s Aliases for _axis.vector: [] 243s Executing function for _axis.vector: 243s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 243s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 243s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 243s Function passed variables 1.0 0.0 0.0 243s Function passed variables 0.0 0.0 1.0 243s Function passed variables 0.0 -1.0 0.0 243s Function passed variables 0.0 0.0 -1.0 243s Function passed variables 0.0 1.0 0.0 243s Function passed variables 1.0 0.0 0.0 243s Function passed variables 0.0 1.0 0.0 243s Function passed variables 1.0 0.0 0.0 243s Function passed variables 0.0 1.0 0.0 243s Adding _axis.vector, found pre-existing names: ['_axis.id', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[1]', '_axis.equipment', '_axis.depends_on', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.offset[3]'] 243s _axis.id: is_value False provide_value False value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 243s _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]] 243s 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']} 243s 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]] 243s Function passed variables [1.0, 0.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [0.0, 0.0, 1.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [0.0, 0.0, 1.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [0.0, -1.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [0.0, -1.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [0.0, 0.0, -1.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [0.0, 0.0, -1.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [0.0, 1.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [1.0, 0.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [0.0, 1.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [1.0, 0.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Function passed variables [0.0, 1.0, 0.0] 243s Multiply -1 and 1 243s Multiply -1 and 1 243s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 243s [ 0, 1, 0], 243s [ 0, 0, -1]]) 243s Adding _axis.vector_convention2, found pre-existing names: ['_axis.id', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[1]', '_axis.equipment', '_axis.depends_on', '_axis.vector[3]', '_axis.type', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]'] 243s _axis.id: is_value False provide_value False value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 243s _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]] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 243s 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]] 243s _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']] 243s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 243s _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']] 243s _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]] 243s _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']] 243s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 243s Aliases for _axis.offset: [] 243s Executing function for _axis.offset: 243s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 243s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 243s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables 0.0 0.0 0.0 243s Function passed variables -105.108 107.865 0.0 243s Function passed variables 0.0 0.0 0.0 243s Adding _axis.offset, found pre-existing names: ['_axis.id', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[1]', '_axis.equipment', '_axis.depends_on', '_axis.vector[3]', '_axis.type', '_axis.vector', '_axis.vector_convention2', '_axis.vector[2]', '_axis.offset[3]'] 243s _axis.id: is_value False provide_value False value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 243s _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]] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 243s 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]] 243s Adding _detector_axis.id, found pre-existing names: [] 243s _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']] 243s _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']] 243s _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']] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 243s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id'] 243s _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']] 243s _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]] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2']} 243s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector_convention2'] 243s _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']] 243s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_str.ucture_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type']} 243s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.vector_convention2'] 243s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 243s _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]] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.vector']} 243s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2'] 243s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 243s _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]] 243s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.vector', '_detector_axis.offset']} 243s Fixing item order for ['_detector_axis.id'] 243s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.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.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]]} 243s 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']] 243s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 243s DDL_DIC3.11.05 is a DDLm dictionary 243s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 243s Expansion list:{} 243s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]}......... 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s New name: _external_cat.junkjunk 245s New name: _some_other_cat.more_junk 245s 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'] 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 245s DDL_DIC3.11.05 is a DDLm dictionary 245s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 245s Expansion list:{} 245s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]}....... 246s DDL_DIC3.11.08 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s New name: _external_cat.junkjunk 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s New name: _description.junkjunk 246s Real name for new definition is _description.junkjunk 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s New name: _description.junkjunk 246s 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'] 246s Writing DDL_DIC, 246s All blocks output. 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 246s DDL_DIC3.11.05 is a DDLm dictionary 246s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 246s Expansion list:{} 246s Expansion cat/obj values: {} 247s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]}.../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 247s self.setUp() 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s ............../tmp/autopkgtest.3DeoeK/build.hUa/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 247s cif_as_text = open('tests/test.cif','r').read() 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s .....6:17: Trying to find one of data_value_1, start_sc_line 247s > _item_3 [can_have_bracket_here_if_1.0] 247s > ^ 247s ....6:17: Trying to find one of data_value_1, start_sc_line 247s > _item_3 [can_have_bracket_here_if_1.0] 247s > ^ 247s ................................./tmp/autopkgtest.3DeoeK/build.hUa/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 247s open(self.testfile,"w").write(self.cf.WriteOut()) 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s ./tmp/autopkgtest.3DeoeK/build.hUa/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 247s open(self.testfile,"w").write(self.cf.WriteOut()) 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s ./tmp/autopkgtest.3DeoeK/build.hUa/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 247s open(self.testfile,"w").write(self.cf.WriteOut()) 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 247s > _item_1 ''' ''' ''' 247s > ^ 247s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 247s > _item_1 """ """ """ 247s > ^ 247s ./tmp/autopkgtest.3DeoeK/build.hUa/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 247s s = open("tests/cif_template.cif","r").read() 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 247s template_string = open(template_file).read() 247s ResourceWarning: Enable tracemalloc to get the object allocation traceback 247s . 247s DDL_DIC3.11.05 is a DDLm dictionary 247s Loopable cats:['enumeration_set', 'alias', 'dictionary_audit', 'method', 'dictionary_xref', 'dictionary_valid', 'enumeration_default', 'description_example', 'category_key'] 247s Expansion list:{} 247s Expansion cat/obj values: {} 247s Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']]} 247s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 247s WARNING: ValidCifFile will be removed in the next release. 247s anbf_novel1.0 is a DDL1 dictionary 247s 1 invalid items found 247s 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 247s Writing Testblock, 247s All blocks output. 247s Writing tough_one, 247s Found line folded string for prefixing... 247s All blocks output. 247s Found prefix CIF:> 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Testblock, 247s All blocks output. 247s Writing Test, 247s All blocks output. 247s 247s loop_ 247s _Item_Name_1 247s _item_name#2 247s _item_%$#3 247s 1 'hello' 15.462 247s 2 'good_bye' -99.34 247s 3 'a space' 10804 247s 4 '# 4' 0.0001 247s _non_loop_item 'Non loop string item' 247s _number_item 15.65 247s _planet 'Saturn' 247s _satellite 'Titan' 247s _rings 'True' 247s loop_ 247s _ck_1 247s _Ck_2 247s _stuff 247s '1' 'ho' 'Q' 247s '1' 'ho' 'W' 247s '1' 'ho' 'E' 247s '2' 'ho' 'R' 247s '2' 'ho' 'T' 247s '2' 'ho' 'Y' 247s '3' 'ho' 'U' 247s '3' 'ho' 'I' 247s '3' 'ho' 'O' 247s Compound keyed packet: ['2', 'b', 'Y'] 247s Keyed packet: [2, 'good_bye', -99.34] 247s Test pack: [1, 'hello', 15.462] 247s Test pack: [2, 'good_bye', -99.34] 247s Test pack: [3, 'a space', 10804] 247s Test pack: [4, '# 4', 0.0001] 247s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 247s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 247s Before packet removal 247s 247s loop_ 247s _Item_Name_1 247s _item_name#2 247s _item_%$#3 247s 1 'hello' 15.462 247s 2 'good_bye' -99.34 247s 3 'a space' 10804 247s 4 '# 4' 0.0001 247s _non_loop_item 'Non loop string item' 247s _number_item 15.65 247s _planet 'Saturn' 247s _satellite 'Titan' 247s _rings 'True' 247s loop_ 247s _ck_1 247s _Ck_2 247s _stuff 247s '1' 'r' 'Q' 247s '1' 'g' 'W' 247s '1' 'b' 'E' 247s '2' 'r' 'R' 247s '2' 'g' 'T' 247s '2' 'b' 'Y' 247s '3' 'r' 'U' 247s '3' 'g' 'I' 247s '3' 'b' 'O' 247s After packet 3 removal: 247s Keyed packet: [2, 'good_bye', -99.34] 247s Keyed packet: [4, '# 4', 0.0001] 247s After packet removal: 247s 247s loop_ 247s _Item_Name_1 247s _item_name#2 247s _item_%$#3 247s 1 'hello' 15.462 247s 2 'good_bye' -99.34 247s 4 '# 4' 0.0001 247s _non_loop_item 'Non loop string item' 247s _number_item 15.65 247s _planet 'Saturn' 247s _satellite 'Titan' 247s _rings 'True' 247s loop_ 247s _ck_1 247s _Ck_2 247s _stuff 247s '1' 'r' 'Q' 247s '1' 'g' 'W' 247s '1' 'b' 'E' 247s '2' 'r' 'R' 247s '2' 'g' 'T' 247s '2' 'b' 'Y' 247s '3' 'r' 'U' 247s '3' 'g' 'I' 247s '3' 'b' 'O' 247s Writing Toplevel, 247s All blocks output. 247s 247s ########################################################################## 247s # Crystallographic Information Format file 247s # Produced by PyCifRW module 247s # 247s # This is a CIF file. CIF has been adopted by the International 247s # Union of Crystallography as the standard for data archiving and 247s # transmission. 247s # 247s # For information on this file format, follow the CIF links at 247s # http://www.iucr.org 247s ########################################################################## 247s 247s data_Toplevel 247s 247s 247s save_1 247s 247s _s1_item1 b 247s 247s save_ 247s 247s 247s save_12 247s 247s _s12_item1 c 247s 247s save_ 247s 247s 247s save_13 247s 247s _s13_item1 d 247s 247s save_ 247s 247s 247s save_2 247s 247s _s2_item1 f 247s 247s save_ 247s 247s 247s save_21 247s 247s _s21_item1 g 247s 247s save_ 247s 247s 247s save_211 247s 247s _s211_item1 h 247s 247s save_ 247s 247s 247s save_212 247s 247s _s212_item1 i 247s 247s save_ 247s 247s 247s save_22 247s 247s _s22_item1 j 247s 247s save_ 247s 247s 247s save_toplevel 247s 247s _item_1 k 247s 247s save_ 247s 247s _item_1 a 247s _item_2 e 247s Writing testblock, 247s All blocks output. 247s Writing testblock, 247s All blocks output. 247s vector is ['1', '2', '3'] 247s Writing testblock, 247s All blocks output. 247s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 247s next end 1 247s next end 78 247s Start 11, last_end 1 247s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 247s Start 29, last_end 1 247s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 247s next end 1 247s next end 78 247s Start 11, last_end 1 247s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}. 247s ---------------------------------------------------------------------- 247s Ran 182 tests in 139.458s 247s 247s Start 29, last_end 1 247s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 247s next end 1 247s next end 78 247s Start 11, last_end 1 247s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 247s Start 29, last_end 1 247s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 247s Writing test, 247s All blocks output. 247s 247s OK (skipped=1, expected failures=2) 248s autopkgtest [19:34:32]: test command1: -----------------------] 250s autopkgtest [19:34:34]: test command1: - - - - - - - - - - results - - - - - - - - - - 250s command1 PASS 250s autopkgtest [19:34:34]: test pybuild-autopkgtest: preparing testbed 252s Reading package lists... 252s Building dependency tree... 252s Reading state information... 252s Starting pkgProblemResolver with broken count: 0 252s Starting 2 pkgProblemResolver with broken count: 0 252s Done 253s The following additional packages will be installed: 253s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 253s cpp-14-powerpc64le-linux-gnu cpp-powerpc64le-linux-gnu debhelper debugedit 253s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 253s g++-14-powerpc64le-linux-gnu g++-powerpc64le-linux-gnu gcc gcc-14 253s gcc-14-powerpc64le-linux-gnu gcc-powerpc64le-linux-gnu gettext iconx 253s intltool-debian libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl 253s libexpat1-dev libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 253s libisl23 libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 253s libmpc3 libpython3-all-dev libpython3-dev libpython3.12-dev libquadmath0 253s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 253s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 253s python3-iniconfig python3-packaging python3-pluggy python3-pytest 253s python3.12-dev tex-common zlib1g-dev 253s Suggested packages: 253s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 253s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 253s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 253s gdb-powerpc64le-linux-gnu gettext-doc libasprintf-dev libgettextpo-dev 253s libstdc++-14-doc libtool-doc gfortran | fortran95-compiler gcj-jdk m4-doc 253s libmail-box-perl 253s Recommended packages: 253s libarchive-cpio-perl javascript-common libltdl-dev texlive 253s libmail-sendmail-perl 253s The following NEW packages will be installed: 253s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 253s cpp cpp-14 cpp-14-powerpc64le-linux-gnu cpp-powerpc64le-linux-gnu debhelper 253s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 253s g++-14-powerpc64le-linux-gnu g++-powerpc64le-linux-gnu gcc gcc-14 253s gcc-14-powerpc64le-linux-gnu gcc-powerpc64le-linux-gnu gettext iconx 253s intltool-debian libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl 253s libexpat1-dev libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 253s libisl23 libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 253s libmpc3 libpython3-all-dev libpython3-dev libpython3.12-dev libquadmath0 253s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 253s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 253s python3-iniconfig python3-packaging python3-pluggy python3-pytest 253s python3.12-dev tex-common zlib1g-dev 253s 0 upgraded, 65 newly installed, 0 to remove and 0 not upgraded. 253s Need to get 71.8 MB/71.8 MB of archives. 253s After this operation, 264 MB of additional disk space will be used. 253s Get:1 /tmp/autopkgtest.3DeoeK/2-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [808 B] 253s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el m4 ppc64el 1.4.19-4build1 [278 kB] 253s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el autoconf all 2.72-3 [382 kB] 253s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el autotools-dev all 20220109.1 [44.9 kB] 253s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el automake all 1:1.16.5-1.3ubuntu1 [558 kB] 253s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el autopoint all 0.22.5-2 [616 kB] 253s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el libisl23 ppc64el 0.27-1 [882 kB] 253s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el libmpc3 ppc64el 1.3.1-1build2 [62.1 kB] 253s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp-14-powerpc64le-linux-gnu ppc64el 14.2.0-8ubuntu1 [10.5 MB] 254s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp-14 ppc64el 14.2.0-8ubuntu1 [1034 B] 254s Get:11 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp-powerpc64le-linux-gnu ppc64el 4:14.1.0-2ubuntu1 [5456 B] 254s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp ppc64el 4:14.1.0-2ubuntu1 [22.5 kB] 254s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcc1-0 ppc64el 14.2.0-8ubuntu1 [48.1 kB] 254s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgomp1 ppc64el 14.2.0-8ubuntu1 [161 kB] 254s Get:15 http://ftpmaster.internal/ubuntu plucky/main ppc64el libitm1 ppc64el 14.2.0-8ubuntu1 [31.9 kB] 254s Get:16 http://ftpmaster.internal/ubuntu plucky/main ppc64el libasan8 ppc64el 14.2.0-8ubuntu1 [2945 kB] 254s Get:17 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblsan0 ppc64el 14.2.0-8ubuntu1 [1322 kB] 254s Get:18 http://ftpmaster.internal/ubuntu plucky/main ppc64el libtsan2 ppc64el 14.2.0-8ubuntu1 [2695 kB] 254s Get:19 http://ftpmaster.internal/ubuntu plucky/main ppc64el libubsan1 ppc64el 14.2.0-8ubuntu1 [1191 kB] 254s Get:20 http://ftpmaster.internal/ubuntu plucky/main ppc64el libquadmath0 ppc64el 14.2.0-8ubuntu1 [158 kB] 254s Get:21 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgcc-14-dev ppc64el 14.2.0-8ubuntu1 [1619 kB] 254s Get:22 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc-14-powerpc64le-linux-gnu ppc64el 14.2.0-8ubuntu1 [20.6 MB] 254s Get:23 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc-14 ppc64el 14.2.0-8ubuntu1 [528 kB] 255s Get:24 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc-powerpc64le-linux-gnu ppc64el 4:14.1.0-2ubuntu1 [1222 B] 255s Get:25 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc ppc64el 4:14.1.0-2ubuntu1 [5006 B] 255s Get:26 http://ftpmaster.internal/ubuntu plucky/main ppc64el libstdc++-14-dev ppc64el 14.2.0-8ubuntu1 [2673 kB] 255s Get:27 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++-14-powerpc64le-linux-gnu ppc64el 14.2.0-8ubuntu1 [12.0 MB] 255s Get:28 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++-14 ppc64el 14.2.0-8ubuntu1 [19.9 kB] 255s Get:29 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++-powerpc64le-linux-gnu ppc64el 4:14.1.0-2ubuntu1 [968 B] 255s Get:30 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++ ppc64el 4:14.1.0-2ubuntu1 [1090 B] 255s Get:31 http://ftpmaster.internal/ubuntu plucky/main ppc64el build-essential ppc64el 12.10ubuntu1 [4936 B] 255s Get:32 http://ftpmaster.internal/ubuntu plucky/main ppc64el libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 255s Get:33 http://ftpmaster.internal/ubuntu plucky/main ppc64el libtool all 2.4.7-7build1 [166 kB] 255s Get:34 http://ftpmaster.internal/ubuntu plucky/main ppc64el dh-autoreconf all 20 [16.1 kB] 255s Get:35 http://ftpmaster.internal/ubuntu plucky/main ppc64el libarchive-zip-perl all 1.68-1 [90.2 kB] 255s Get:36 http://ftpmaster.internal/ubuntu plucky/main ppc64el libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 255s Get:37 http://ftpmaster.internal/ubuntu plucky/main ppc64el dh-strip-nondeterminism all 1.14.0-1 [5058 B] 255s Get:38 http://ftpmaster.internal/ubuntu plucky/main ppc64el debugedit ppc64el 1:5.1-1 [52.1 kB] 255s Get:39 http://ftpmaster.internal/ubuntu plucky/main ppc64el dwz ppc64el 0.15-1build6 [142 kB] 255s Get:40 http://ftpmaster.internal/ubuntu plucky/main ppc64el gettext ppc64el 0.22.5-2 [1082 kB] 255s Get:41 http://ftpmaster.internal/ubuntu plucky/main ppc64el intltool-debian all 0.35.0+20060710.6 [23.2 kB] 255s Get:42 http://ftpmaster.internal/ubuntu plucky/main ppc64el po-debconf all 1.0.21+nmu1 [233 kB] 255s Get:43 http://ftpmaster.internal/ubuntu plucky/main ppc64el debhelper all 13.20ubuntu1 [893 kB] 255s Get:44 http://ftpmaster.internal/ubuntu plucky/universe ppc64el dh-python all 6.20241024 [112 kB] 255s Get:45 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxpm4 ppc64el 1:3.5.17-1build2 [49.9 kB] 255s Get:46 http://ftpmaster.internal/ubuntu plucky/universe ppc64el iconx ppc64el 9.5.24a-2 [200 kB] 255s Get:47 http://ftpmaster.internal/ubuntu plucky/main ppc64el libexpat1-dev ppc64el 2.6.2-2 [149 kB] 255s Get:48 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 255s Get:49 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 255s Get:50 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-sphinxdoc all 7.4.7-4 [158 kB] 255s Get:51 http://ftpmaster.internal/ubuntu plucky/main ppc64el zlib1g-dev ppc64el 1:1.3.dfsg+really1.3.1-1ubuntu1 [902 kB] 255s Get:52 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3.12-dev ppc64el 3.12.7-3 [6136 kB] 255s Get:53 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3-dev ppc64el 3.12.6-0ubuntu1 [10.2 kB] 255s Get:54 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3-all-dev ppc64el 3.12.6-0ubuntu1 [916 B] 255s Get:55 http://ftpmaster.internal/ubuntu plucky/universe ppc64el pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 255s Get:56 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-all ppc64el 3.12.6-0ubuntu1 [888 B] 255s Get:57 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3.12-dev ppc64el 3.12.7-3 [505 kB] 255s Get:58 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-dev ppc64el 3.12.6-0ubuntu1 [26.7 kB] 255s Get:59 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-all-dev ppc64el 3.12.6-0ubuntu1 [908 B] 255s Get:60 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-iniconfig all 1.1.1-2 [6024 B] 255s Get:61 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-packaging all 24.1-1 [41.4 kB] 255s Get:62 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-pluggy all 1.5.0-1 [21.0 kB] 255s Get:63 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-pytest all 8.3.3-1 [251 kB] 255s Get:64 http://ftpmaster.internal/ubuntu plucky/universe ppc64el tex-common all 6.18 [32.8 kB] 255s Get:65 http://ftpmaster.internal/ubuntu plucky/universe ppc64el noweb ppc64el 2.13-1 [657 kB] 256s Fetched 71.8 MB in 3s (26.8 MB/s) 256s Selecting previously unselected package m4. 256s (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 ... 74737 files and directories currently installed.) 256s Preparing to unpack .../00-m4_1.4.19-4build1_ppc64el.deb ... 256s Unpacking m4 (1.4.19-4build1) ... 256s Selecting previously unselected package autoconf. 256s Preparing to unpack .../01-autoconf_2.72-3_all.deb ... 256s Unpacking autoconf (2.72-3) ... 256s Selecting previously unselected package autotools-dev. 256s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 256s Unpacking autotools-dev (20220109.1) ... 256s Selecting previously unselected package automake. 256s Preparing to unpack .../03-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 256s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 256s Selecting previously unselected package autopoint. 256s Preparing to unpack .../04-autopoint_0.22.5-2_all.deb ... 256s Unpacking autopoint (0.22.5-2) ... 256s Selecting previously unselected package libisl23:ppc64el. 256s Preparing to unpack .../05-libisl23_0.27-1_ppc64el.deb ... 256s Unpacking libisl23:ppc64el (0.27-1) ... 256s Selecting previously unselected package libmpc3:ppc64el. 256s Preparing to unpack .../06-libmpc3_1.3.1-1build2_ppc64el.deb ... 256s Unpacking libmpc3:ppc64el (1.3.1-1build2) ... 256s Selecting previously unselected package cpp-14-powerpc64le-linux-gnu. 256s Preparing to unpack .../07-cpp-14-powerpc64le-linux-gnu_14.2.0-8ubuntu1_ppc64el.deb ... 256s Unpacking cpp-14-powerpc64le-linux-gnu (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package cpp-14. 257s Preparing to unpack .../08-cpp-14_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package cpp-powerpc64le-linux-gnu. 257s Preparing to unpack .../09-cpp-powerpc64le-linux-gnu_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 257s Unpacking cpp-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 257s Selecting previously unselected package cpp. 257s Preparing to unpack .../10-cpp_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 257s Unpacking cpp (4:14.1.0-2ubuntu1) ... 257s Selecting previously unselected package libcc1-0:ppc64el. 257s Preparing to unpack .../11-libcc1-0_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libcc1-0:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libgomp1:ppc64el. 257s Preparing to unpack .../12-libgomp1_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libgomp1:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libitm1:ppc64el. 257s Preparing to unpack .../13-libitm1_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libitm1:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libasan8:ppc64el. 257s Preparing to unpack .../14-libasan8_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libasan8:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package liblsan0:ppc64el. 257s Preparing to unpack .../15-liblsan0_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking liblsan0:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libtsan2:ppc64el. 257s Preparing to unpack .../16-libtsan2_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libtsan2:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libubsan1:ppc64el. 257s Preparing to unpack .../17-libubsan1_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libubsan1:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libquadmath0:ppc64el. 257s Preparing to unpack .../18-libquadmath0_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libquadmath0:ppc64el (14.2.0-8ubuntu1) ... 257s Selecting previously unselected package libgcc-14-dev:ppc64el. 257s Preparing to unpack .../19-libgcc-14-dev_14.2.0-8ubuntu1_ppc64el.deb ... 257s Unpacking libgcc-14-dev:ppc64el (14.2.0-8ubuntu1) ... 258s Selecting previously unselected package gcc-14-powerpc64le-linux-gnu. 258s Preparing to unpack .../20-gcc-14-powerpc64le-linux-gnu_14.2.0-8ubuntu1_ppc64el.deb ... 258s Unpacking gcc-14-powerpc64le-linux-gnu (14.2.0-8ubuntu1) ... 258s Selecting previously unselected package gcc-14. 258s Preparing to unpack .../21-gcc-14_14.2.0-8ubuntu1_ppc64el.deb ... 258s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 258s Selecting previously unselected package gcc-powerpc64le-linux-gnu. 258s Preparing to unpack .../22-gcc-powerpc64le-linux-gnu_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 258s Unpacking gcc-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 258s Selecting previously unselected package gcc. 258s Preparing to unpack .../23-gcc_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 258s Unpacking gcc (4:14.1.0-2ubuntu1) ... 258s Selecting previously unselected package libstdc++-14-dev:ppc64el. 258s Preparing to unpack .../24-libstdc++-14-dev_14.2.0-8ubuntu1_ppc64el.deb ... 258s Unpacking libstdc++-14-dev:ppc64el (14.2.0-8ubuntu1) ... 259s Selecting previously unselected package g++-14-powerpc64le-linux-gnu. 259s Preparing to unpack .../25-g++-14-powerpc64le-linux-gnu_14.2.0-8ubuntu1_ppc64el.deb ... 259s Unpacking g++-14-powerpc64le-linux-gnu (14.2.0-8ubuntu1) ... 259s Selecting previously unselected package g++-14. 259s Preparing to unpack .../26-g++-14_14.2.0-8ubuntu1_ppc64el.deb ... 259s Unpacking g++-14 (14.2.0-8ubuntu1) ... 259s Selecting previously unselected package g++-powerpc64le-linux-gnu. 259s Preparing to unpack .../27-g++-powerpc64le-linux-gnu_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 259s Unpacking g++-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 259s Selecting previously unselected package g++. 259s Preparing to unpack .../28-g++_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 259s Unpacking g++ (4:14.1.0-2ubuntu1) ... 259s Selecting previously unselected package build-essential. 259s Preparing to unpack .../29-build-essential_12.10ubuntu1_ppc64el.deb ... 259s Unpacking build-essential (12.10ubuntu1) ... 259s Selecting previously unselected package libdebhelper-perl. 259s Preparing to unpack .../30-libdebhelper-perl_13.20ubuntu1_all.deb ... 259s Unpacking libdebhelper-perl (13.20ubuntu1) ... 259s Selecting previously unselected package libtool. 259s Preparing to unpack .../31-libtool_2.4.7-7build1_all.deb ... 259s Unpacking libtool (2.4.7-7build1) ... 259s Selecting previously unselected package dh-autoreconf. 259s Preparing to unpack .../32-dh-autoreconf_20_all.deb ... 259s Unpacking dh-autoreconf (20) ... 259s Selecting previously unselected package libarchive-zip-perl. 259s Preparing to unpack .../33-libarchive-zip-perl_1.68-1_all.deb ... 259s Unpacking libarchive-zip-perl (1.68-1) ... 259s Selecting previously unselected package libfile-stripnondeterminism-perl. 259s Preparing to unpack .../34-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 259s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 259s Selecting previously unselected package dh-strip-nondeterminism. 259s Preparing to unpack .../35-dh-strip-nondeterminism_1.14.0-1_all.deb ... 259s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 259s Selecting previously unselected package debugedit. 259s Preparing to unpack .../36-debugedit_1%3a5.1-1_ppc64el.deb ... 259s Unpacking debugedit (1:5.1-1) ... 259s Selecting previously unselected package dwz. 259s Preparing to unpack .../37-dwz_0.15-1build6_ppc64el.deb ... 259s Unpacking dwz (0.15-1build6) ... 259s Selecting previously unselected package gettext. 259s Preparing to unpack .../38-gettext_0.22.5-2_ppc64el.deb ... 259s Unpacking gettext (0.22.5-2) ... 259s Selecting previously unselected package intltool-debian. 259s Preparing to unpack .../39-intltool-debian_0.35.0+20060710.6_all.deb ... 259s Unpacking intltool-debian (0.35.0+20060710.6) ... 259s Selecting previously unselected package po-debconf. 259s Preparing to unpack .../40-po-debconf_1.0.21+nmu1_all.deb ... 259s Unpacking po-debconf (1.0.21+nmu1) ... 259s Selecting previously unselected package debhelper. 259s Preparing to unpack .../41-debhelper_13.20ubuntu1_all.deb ... 259s Unpacking debhelper (13.20ubuntu1) ... 260s Selecting previously unselected package dh-python. 260s Preparing to unpack .../42-dh-python_6.20241024_all.deb ... 260s Unpacking dh-python (6.20241024) ... 260s Selecting previously unselected package libxpm4:ppc64el. 260s Preparing to unpack .../43-libxpm4_1%3a3.5.17-1build2_ppc64el.deb ... 260s Unpacking libxpm4:ppc64el (1:3.5.17-1build2) ... 260s Selecting previously unselected package iconx. 260s Preparing to unpack .../44-iconx_9.5.24a-2_ppc64el.deb ... 260s Unpacking iconx (9.5.24a-2) ... 260s Selecting previously unselected package libexpat1-dev:ppc64el. 260s Preparing to unpack .../45-libexpat1-dev_2.6.2-2_ppc64el.deb ... 260s Unpacking libexpat1-dev:ppc64el (2.6.2-2) ... 260s Selecting previously unselected package libjs-jquery. 260s Preparing to unpack .../46-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 260s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 260s Selecting previously unselected package libjs-underscore. 260s Preparing to unpack .../47-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 260s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 260s Selecting previously unselected package libjs-sphinxdoc. 260s Preparing to unpack .../48-libjs-sphinxdoc_7.4.7-4_all.deb ... 260s Unpacking libjs-sphinxdoc (7.4.7-4) ... 260s Selecting previously unselected package zlib1g-dev:ppc64el. 260s Preparing to unpack .../49-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_ppc64el.deb ... 260s Unpacking zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 260s Selecting previously unselected package libpython3.12-dev:ppc64el. 260s Preparing to unpack .../50-libpython3.12-dev_3.12.7-3_ppc64el.deb ... 260s Unpacking libpython3.12-dev:ppc64el (3.12.7-3) ... 260s Selecting previously unselected package libpython3-dev:ppc64el. 260s Preparing to unpack .../51-libpython3-dev_3.12.6-0ubuntu1_ppc64el.deb ... 260s Unpacking libpython3-dev:ppc64el (3.12.6-0ubuntu1) ... 260s Selecting previously unselected package libpython3-all-dev:ppc64el. 260s Preparing to unpack .../52-libpython3-all-dev_3.12.6-0ubuntu1_ppc64el.deb ... 260s Unpacking libpython3-all-dev:ppc64el (3.12.6-0ubuntu1) ... 260s Selecting previously unselected package pybuild-plugin-autopkgtest. 260s Preparing to unpack .../53-pybuild-plugin-autopkgtest_6.20241024_all.deb ... 260s Unpacking pybuild-plugin-autopkgtest (6.20241024) ... 260s Selecting previously unselected package python3-all. 260s Preparing to unpack .../54-python3-all_3.12.6-0ubuntu1_ppc64el.deb ... 260s Unpacking python3-all (3.12.6-0ubuntu1) ... 260s Selecting previously unselected package python3.12-dev. 260s Preparing to unpack .../55-python3.12-dev_3.12.7-3_ppc64el.deb ... 260s Unpacking python3.12-dev (3.12.7-3) ... 260s Selecting previously unselected package python3-dev. 260s Preparing to unpack .../56-python3-dev_3.12.6-0ubuntu1_ppc64el.deb ... 260s Unpacking python3-dev (3.12.6-0ubuntu1) ... 260s Selecting previously unselected package python3-all-dev. 260s Preparing to unpack .../57-python3-all-dev_3.12.6-0ubuntu1_ppc64el.deb ... 260s Unpacking python3-all-dev (3.12.6-0ubuntu1) ... 260s Selecting previously unselected package python3-iniconfig. 260s Preparing to unpack .../58-python3-iniconfig_1.1.1-2_all.deb ... 260s Unpacking python3-iniconfig (1.1.1-2) ... 260s Selecting previously unselected package python3-packaging. 260s Preparing to unpack .../59-python3-packaging_24.1-1_all.deb ... 260s Unpacking python3-packaging (24.1-1) ... 260s Selecting previously unselected package python3-pluggy. 260s Preparing to unpack .../60-python3-pluggy_1.5.0-1_all.deb ... 260s Unpacking python3-pluggy (1.5.0-1) ... 261s Selecting previously unselected package python3-pytest. 261s Preparing to unpack .../61-python3-pytest_8.3.3-1_all.deb ... 261s Unpacking python3-pytest (8.3.3-1) ... 261s Selecting previously unselected package tex-common. 261s Preparing to unpack .../62-tex-common_6.18_all.deb ... 261s Unpacking tex-common (6.18) ... 261s Selecting previously unselected package noweb. 261s Preparing to unpack .../63-noweb_2.13-1_ppc64el.deb ... 261s Unpacking noweb (2.13-1) ... 261s Selecting previously unselected package autopkgtest-satdep. 261s Preparing to unpack .../64-2-autopkgtest-satdep.deb ... 261s Unpacking autopkgtest-satdep (0) ... 261s Setting up dh-python (6.20241024) ... 261s Setting up python3-iniconfig (1.1.1-2) ... 261s Setting up libxpm4:ppc64el (1:3.5.17-1build2) ... 261s Setting up libarchive-zip-perl (1.68-1) ... 261s Setting up libdebhelper-perl (13.20ubuntu1) ... 261s Setting up m4 (1.4.19-4build1) ... 261s Setting up python3-all (3.12.6-0ubuntu1) ... 261s Setting up libgomp1:ppc64el (14.2.0-8ubuntu1) ... 261s Setting up tex-common (6.18) ... 261s update-language: texlive-base not installed and configured, doing nothing! 261s Setting up autotools-dev (20220109.1) ... 261s Setting up python3-packaging (24.1-1) ... 262s Setting up libexpat1-dev:ppc64el (2.6.2-2) ... 262s Setting up libquadmath0:ppc64el (14.2.0-8ubuntu1) ... 262s Setting up libmpc3:ppc64el (1.3.1-1build2) ... 262s Setting up autopoint (0.22.5-2) ... 262s Setting up autoconf (2.72-3) ... 262s Setting up python3-pluggy (1.5.0-1) ... 262s Setting up libubsan1:ppc64el (14.2.0-8ubuntu1) ... 262s Setting up zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 262s Setting up dwz (0.15-1build6) ... 262s Setting up libasan8:ppc64el (14.2.0-8ubuntu1) ... 262s Setting up debugedit (1:5.1-1) ... 262s Setting up iconx (9.5.24a-2) ... 262s Setting up libtsan2:ppc64el (14.2.0-8ubuntu1) ... 262s Setting up 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============================== 269s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 269s cachedir: .pytest_cache 269s rootdir: /tmp/autopkgtest.3DeoeK/autopkgtest_tmp/build 269s plugins: typeguard-4.4.1 269s collecting ... collected 182 items 269s 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 269s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 269s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 269s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 269s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 269s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 269s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 269s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 269s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 269s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 269s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 269s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 269s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 269s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 269s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 269s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 269s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 269s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 269s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 269s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 269s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 269s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 269s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 269s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 269s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 269s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 269s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 269s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 269s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 269s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 269s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 269s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 269s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 269s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 269s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 269s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 269s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 269s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 269s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 269s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 269s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 269s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 269s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 269s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 269s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 269s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 269s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 269s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 269s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 269s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 269s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 269s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 269s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 269s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 269s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 269s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 269s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 269s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 270s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 270s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 270s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 270s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 270s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 270s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 270s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 270s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 270s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 270s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 270s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 270s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 270s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 270s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 270s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 270s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 270s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 270s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 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TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 311s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 314s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 318s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 321s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 325s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 329s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 332s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 336s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 339s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 343s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 346s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 349s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 349s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 353s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 356s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 360s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 364s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 368s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 371s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 374s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 378s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 382s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 386s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 390s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 394s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 398s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 401s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 405s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 405s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 405s 405s =============================== warnings summary =============================== 405s TestPyCIFRW.py: 18 warnings 405s :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. 405s 405s TestPyCIFRW.py: 10196 warnings 405s /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. 405s return numpy.matrix(input_arg),True 405s 405s TestPyCIFRW.py: 4975 warnings 405s /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. 405s return matrix(data, dtype=dtype, copy=False) 405s 405s TestPyCIFRW.py: 20 warnings 405s :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. 405s 405s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 405s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 136.45s (0:02:16) ===== 406s autopkgtest [19:37:10]: test pybuild-autopkgtest: -----------------------] 406s pybuild-autopkgtest PASS 406s autopkgtest [19:37:10]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 407s autopkgtest [19:37:11]: @@@@@@@@@@@@@@@@@@@@ summary 407s command1 PASS 407s pybuild-autopkgtest PASS 411s nova [W] Using flock in prodstack6-ppc64el 411s Creating nova instance adt-plucky-ppc64el-pycifrw-20241114-193024-juju-7f2275-prod-proposed-migration-environment-20-d72c016b-ec25-4b16-9de6-656e2b5abc8a from image adt/ubuntu-plucky-ppc64el-server-20241113.img (UUID 0c5715b6-5cca-4485-b8bf-b85dfd917a5f)...